ethane;bis(propan-2-ylsulfonylmethylbenzene);2-(propan-2-ylsulfonylmethyl)pyridine;3-(propan-2-ylsulfonylmethyl)pyridine;4-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-4-pyridin-2-ylpyrimidine;bis(2-(propan-2-ylsulfonylmethyl)pyrimidine)

C80H118N10O16S8 — CID 157056167

IUPACethane;bis(propan-2-ylsulfonylmethylbenzene);2-(propan-2-ylsulfonylmethyl)pyridine;3-(propan-2-ylsulfonylmethyl)pyridine;4-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-4-pyridin-2-ylpyrimidine;bis(2-(propan-2-ylsulfonylmethyl)pyrimidine)
SMILESCC.CC.CC(C)S(=O)(=O)Cc1ccccc1.CC(C)S(=O)(=O)Cc1ccccc1.CC(C)S(=O)(=O)Cc1ccccn1.CC(C)S(=O)(=O)Cc1cccnc1.CC(C)S(=O)(=O)Cc1ccncc1.CC(C)S(=O)(=O)Cc1nccc(-c2ccccn2)n1.CC(C)S(=O)(=O)Cc1ncccn1.CC(C)S(=O)(=O)Cc1ncccn1
InChIInChI=1S/C13H15N3O2S.2C10H14O2S.3C9H13NO2S.2C8H12N2O2S.2C2H6/c1-10(2)19(17,18)9-13-15-8-6-12(16-13)11-5-3-4-7-14-11;2*1-9(2)13(11,12)8-10-6-4-3-5-7-10;1-8(2)13(11,12)7-9-3-5-10-6-4-9;1-8(2)13(11,12)7-9-4-3-5-10-6-9;1-8(2)13(11,12)7-9-5-3-4-6-10-9;2*1-7(2)13(11,12)6-8-9-4-3-5-10-8;2*1-2/h3-8,10H,9H2,1-2H3;2*3-7,9H,8H2,1-2H3;3*3-6,8H,7H2,1-2H3;2*3-5,7H,6H2,1-2H3;2*1-2H3
InChIKeyAATXUCNHOSBDIQ-UHFFFAOYSA-N
MW1732.41 g/mol
LogP13.75
Rot. Bonds25

About ethane;bis(propan-2-ylsulfonylmethylbenzene);2-(propan-2-ylsulfonylmethyl)pyridine;3-(propan-2-ylsulfonylmethyl)pyridine;4-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-4-pyridin-2-ylpyrimidine;bis(2-(propan-2-ylsulfonylmethyl)pyrimidine)

ethane;bis(propan-2-ylsulfonylmethylbenzene);2-(propan-2-ylsulfonylmethyl)pyridine;3-(propan-2-ylsulfonylmethyl)pyridine;4-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-4-pyridin-2-ylpyrimidine;bis(2-(propan-2-ylsulfonylmethyl)pyrimidine) (PubChem CID 157056167) has the molecular formula C80H118N10O16S8 and a molecular weight of 1732.41 g/mol. Its IUPAC name is ethane;bis(propan-2-ylsulfonylmethylbenzene);2-(propan-2-ylsulfonylmethyl)pyridine;3-(propan-2-ylsulfonylmethyl)pyridine;4-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-4-pyridin-2-ylpyrimidine;bis(2-(propan-2-ylsulfonylmethyl)pyrimidine).

Molecular Properties

Compound Nameethane;bis(propan-2-ylsulfonylmethylbenzene);2-(propan-2-ylsulfonylmethyl)pyridine;3-(propan-2-ylsulfonylmethyl)pyridine;4-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-4-pyridin-2-ylpyrimidine;bis(2-(propan-2-ylsulfonylmethyl)pyrimidine)
PubChem CID157056167
Molecular FormulaC80H118N10O16S8
Molecular Weight1732.41 g/mol
Exact Mass1730.65
IUPAC Nameethane;bis(propan-2-ylsulfonylmethylbenzene);2-(propan-2-ylsulfonylmethyl)pyridine;3-(propan-2-ylsulfonylmethyl)pyridine;4-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-4-pyridin-2-ylpyrimidine;bis(2-(propan-2-ylsulfonylmethyl)pyrimidine)
SMILESCC.CC.CC(C)S(=O)(=O)Cc1ccccc1.CC(C)S(=O)(=O)Cc1ccccc1.CC(C)S(=O)(=O)Cc1ccccn1.CC(C)S(=O)(=O)Cc1cccnc1.CC(C)S(=O)(=O)Cc1ccncc1.CC(C)S(=O)(=O)Cc1nccc(-c2ccccn2)n1.CC(C)S(=O)(=O)Cc1ncccn1.CC(C)S(=O)(=O)Cc1ncccn1
InChIInChI=1S/C13H15N3O2S.2C10H14O2S.3C9H13NO2S.2C8H12N2O2S.2C2H6/c1-10(2)19(17,18)9-13-15-8-6-12(16-13)11-5-3-4-7-14-11;2*1-9(2)13(11,12)8-10-6-4-3-5-7-10;1-8(2)13(11,12)7-9-3-5-10-6-4-9;1-8(2)13(11,12)7-9-4-3-5-10-6-9;1-8(2)13(11,12)7-9-5-3-4-6-10-9;2*1-7(2)13(11,12)6-8-9-4-3-5-10-8;2*1-2/h3-8,10H,9H2,1-2H3;2*3-7,9H,8H2,1-2H3;3*3-6,8H,7H2,1-2H3;2*3-5,7H,6H2,1-2H3;2*1-2H3
InChIKeyAATXUCNHOSBDIQ-UHFFFAOYSA-N
XLogP13.75
TPSA402.02 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds25
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001732.41
LogP ≤ 513.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze ethane;bis(propan-2-ylsulfonylmethylbenzene);2-(propan-2-ylsulfonylmethyl)pyridine;3-(propan-2-ylsulfonylmethyl)pyridine;4-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-4-pyridin-2-ylpyrimidine;bis(2-(propan-2-ylsulfonylmethyl)pyrimidine) with MolForge

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Related Compounds

N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-1-phenylmethanesulfonamide
CID 40776999
N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]propane-1-sulfonamide
CID 40776997
4-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,4-thiazinane 1,1-dioxide
CID 139367460
2-[2-fluoro-6-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-pyridinyl]-1,4-thiazinane 1,1-dioxide
CID 139367514
6-[6-(4-ethylsulfonylpiperazin-1-yl)-4-fluoro-2-pyridinyl]-5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 139381262
4-N-[3-(tert-butylsulfonylmethyl)phenyl]-6-[2-[[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]methylsulfonyl]-2-methylpropyl]-2-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 153544634
[2-(2,3-Difluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(2,3-difluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(2,3-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(2,3-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 157979341
[2-(2,4-Difluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-pyrimidin-2-ylpiperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(3,4-difluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone
CID 158151930
[(2S)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[(2R)-2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;[2-(2,4-difluorophenyl)-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(3-fluorophenyl)-4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone
CID 158444975
[2-(3,4-difluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-(1,1-dioxothian-4-yl)methanone;(1,1-dioxothian-4-yl)-[2-(4-fluorophenyl)-4-pyridin-2-ylpiperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2S)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone;(1,1-dioxothian-4-yl)-[(2R)-2-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 160230377
5-[(2-ethenyl-5-propan-2-yl-4-pyridinyl)sulfanyl]-2-methylpyrimidin-4-amine;2-methyl-5-[(2-methyl-5-propan-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[(2-methylsulfanyl-5-propan-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[(2-methylsulfonyl-5-propan-2-yl-4-pyridinyl)sulfanyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(5H-tetrazol-5-yl)-4-pyridinyl]sulfanyl]pyrimidin-4-amine;2-methyl-5-[[5-propan-2-yl-2-(trifluoromethyl)-4-pyridinyl]sulfanyl]pyrimidin-4-amine
CID 167625897
5-Ethylsulfonyl-4-[5-(4-fluorobutyl)-2-pyridinyl]-2-pyrimidin-2-ylpyrimidine
CID 174994176

Frequently Asked Questions

What is the IUPAC name of ethane;bis(propan-2-ylsulfonylmethylbenzene);2-(propan-2-ylsulfonylmethyl)pyridine;3-(propan-2-ylsulfonylmethyl)pyridine;4-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-4-pyridin-2-ylpyrimidine;bis(2-(propan-2-ylsulfonylmethyl)pyrimidine)?
The IUPAC name of ethane;bis(propan-2-ylsulfonylmethylbenzene);2-(propan-2-ylsulfonylmethyl)pyridine;3-(propan-2-ylsulfonylmethyl)pyridine;4-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-4-pyridin-2-ylpyrimidine;bis(2-(propan-2-ylsulfonylmethyl)pyrimidine) (CID 157056167) is ethane;bis(propan-2-ylsulfonylmethylbenzene);2-(propan-2-ylsulfonylmethyl)pyridine;3-(propan-2-ylsulfonylmethyl)pyridine;4-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-4-pyridin-2-ylpyrimidine;bis(2-(propan-2-ylsulfonylmethyl)pyrimidine).
What is the SMILES notation for ethane;bis(propan-2-ylsulfonylmethylbenzene);2-(propan-2-ylsulfonylmethyl)pyridine;3-(propan-2-ylsulfonylmethyl)pyridine;4-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-4-pyridin-2-ylpyrimidine;bis(2-(propan-2-ylsulfonylmethyl)pyrimidine)?
The canonical SMILES for ethane;bis(propan-2-ylsulfonylmethylbenzene);2-(propan-2-ylsulfonylmethyl)pyridine;3-(propan-2-ylsulfonylmethyl)pyridine;4-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-4-pyridin-2-ylpyrimidine;bis(2-(propan-2-ylsulfonylmethyl)pyrimidine) is CC.CC.CC(C)S(=O)(=O)Cc1ccccc1.CC(C)S(=O)(=O)Cc1ccccc1.CC(C)S(=O)(=O)Cc1ccccn1.CC(C)S(=O)(=O)Cc1cccnc1.CC(C)S(=O)(=O)Cc1ccncc1.CC(C)S(=O)(=O)Cc1nccc(-c2ccccn2)n1.CC(C)S(=O)(=O)Cc1ncccn1.CC(C)S(=O)(=O)Cc1ncccn1.
What is the InChIKey of ethane;bis(propan-2-ylsulfonylmethylbenzene);2-(propan-2-ylsulfonylmethyl)pyridine;3-(propan-2-ylsulfonylmethyl)pyridine;4-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-4-pyridin-2-ylpyrimidine;bis(2-(propan-2-ylsulfonylmethyl)pyrimidine)?
The InChIKey is AATXUCNHOSBDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S.2C10H14O2S.3C9H13NO2S.2C8H12N2O2S.2C2H6/c1-10(2)19(17,18)9-13-15-8-6-12(16-13)11-5-3-4-7-14-11;2*1-9(2)13(11,12)8-10-6-4-3-5-7-10;1-8(2)13(11,12)7-9-3-5-10-6-4-9;1-8(2)13(11,12)7-9-4-3-5-10-6-9;1-8(2)13(11,12)7-9-5-3-4-6-10-9;2*1-7(2)13(11,12)6-8-9-4-3-5-10-8;2*1-2/h3-8,10H,9H2,1-2H3;2*3-7,9H,8H2,1-2H3;3*3-6,8H,7H2,1-2H3;2*3-5,7H,6H2,1-2H3;2*1-2H3.
What are the key properties of ethane;bis(propan-2-ylsulfonylmethylbenzene);2-(propan-2-ylsulfonylmethyl)pyridine;3-(propan-2-ylsulfonylmethyl)pyridine;4-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-4-pyridin-2-ylpyrimidine;bis(2-(propan-2-ylsulfonylmethyl)pyrimidine)?
ethane;bis(propan-2-ylsulfonylmethylbenzene);2-(propan-2-ylsulfonylmethyl)pyridine;3-(propan-2-ylsulfonylmethyl)pyridine;4-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-4-pyridin-2-ylpyrimidine;bis(2-(propan-2-ylsulfonylmethyl)pyrimidine) has a molecular weight of 1732.41 g/mol, XLogP of 13.75, 25 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;bis(propan-2-ylsulfonylmethylbenzene);2-(propan-2-ylsulfonylmethyl)pyridine;3-(propan-2-ylsulfonylmethyl)pyridine;4-(propan-2-ylsulfonylmethyl)pyridine;2-(propan-2-ylsulfonylmethyl)-4-pyridin-2-ylpyrimidine;bis(2-(propan-2-ylsulfonylmethyl)pyrimidine) is sourced from PubChem (CID 157056167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).