N-[2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl chloride

C47H68ClN7O16S3 — CID 159724326

IUPACN-[2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl chloride
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)Cl)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCn3cnnc3C2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)O)c(C)c1
InChIInChI=1S/C19H27N5O5S.C14H20ClNO5S.C14H21NO6S/c1-14-9-16(28-4)10-15(2)19(14)30(26,27)22(3)7-8-29-12-18(25)23-5-6-24-13-20-21-17(24)11-23;1-10-7-12(20-4)8-11(2)14(10)22(18,19)16(3)5-6-21-9-13(15)17;1-10-7-12(20-4)8-11(2)14(10)22(18,19)15(3)5-6-21-9-13(16)17/h9-10,13H,5-8,11-12H2,1-4H3;7-8H,5-6,9H2,1-4H3;7-8H,5-6,9H2,1-4H3,(H,16,17)
InChIKeyNALBKZGIENDTDY-UHFFFAOYSA-N
MW1118.75 g/mol
LogP3.33
Rot. Bonds24

About N-[2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl chloride

N-[2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl chloride (PubChem CID 159724326) has the molecular formula C47H68ClN7O16S3 and a molecular weight of 1118.75 g/mol. Its IUPAC name is N-[2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl chloride.

Molecular Properties

Compound NameN-[2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl chloride
PubChem CID159724326
Molecular FormulaC47H68ClN7O16S3
Molecular Weight1118.75 g/mol
Exact Mass1117.36
IUPAC NameN-[2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl chloride
SMILESCOc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)Cl)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCn3cnnc3C2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)O)c(C)c1
InChIInChI=1S/C19H27N5O5S.C14H20ClNO5S.C14H21NO6S/c1-14-9-16(28-4)10-15(2)19(14)30(26,27)22(3)7-8-29-12-18(25)23-5-6-24-13-20-21-17(24)11-23;1-10-7-12(20-4)8-11(2)14(10)22(18,19)16(3)5-6-21-9-13(15)17;1-10-7-12(20-4)8-11(2)14(10)22(18,19)15(3)5-6-21-9-13(16)17/h9-10,13H,5-8,11-12H2,1-4H3;7-8H,5-6,9H2,1-4H3;7-8H,5-6,9H2,1-4H3,(H,16,17)
InChIKeyNALBKZGIENDTDY-UHFFFAOYSA-N
XLogP3.33
TPSA272.91 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.75
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl chloride with MolForge

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Related Compounds

methane;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;4-methoxy-N,2,6-trimethyl-N-[2-[2-oxo-2-[3-(piperidin-1-ylmethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethoxy]ethyl]benzenesulfonamide;3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine;sulfane
CID 159220536
2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethoxy]acetic acid
CID 64575394
N-[2-[2-(4-ethenyl-4-hydroxypiperidin-1-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 59820135
4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(4-methylpiperazin-1-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
CID 11489578
4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
CID 68869570
4-methoxy-N,2,6-trimethyl-N-[2-[2-oxo-2-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[5,4-c]pyridin-5-yl)ethoxy]ethyl]benzenesulfonamide
CID 69008111
N-[2-[2-[(3aR,6aS)-5-(4-methylpiperazine-1-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 25207034
N-[2-[2-[9-(cyanomethyl)-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 23654888
3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid
CID 59820094
4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(1-methylpiperidin-4-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
CID 11341670
N-[2-[2-[4-(2-iminoethyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 143858305
1-[3-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl]-3-azaspiro[5.5]undecan-9-yl]-N,N-dimethylmethanamine oxide
CID 24897510

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl chloride?
The IUPAC name of N-[2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl chloride (CID 159724326) is N-[2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl chloride.
What is the SMILES notation for N-[2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl chloride?
The canonical SMILES for N-[2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl chloride is COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)Cl)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)N2CCn3cnnc3C2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCOCC(=O)O)c(C)c1.
What is the InChIKey of N-[2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl chloride?
The InChIKey is NALBKZGIENDTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O5S.C14H20ClNO5S.C14H21NO6S/c1-14-9-16(28-4)10-15(2)19(14)30(26,27)22(3)7-8-29-12-18(25)23-5-6-24-13-20-21-17(24)11-23;1-10-7-12(20-4)8-11(2)14(10)22(18,19)16(3)5-6-21-9-13(15)17;1-10-7-12(20-4)8-11(2)14(10)22(18,19)15(3)5-6-21-9-13(16)17/h9-10,13H,5-8,11-12H2,1-4H3;7-8H,5-6,9H2,1-4H3;7-8H,5-6,9H2,1-4H3,(H,16,17).
What are the key properties of N-[2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl chloride?
N-[2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl chloride has a molecular weight of 1118.75 g/mol, XLogP of 3.33, 24 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-oxoethoxy]ethyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid;2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetyl chloride is sourced from PubChem (CID 159724326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).