2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol

C19H33NO6S2 — CID 143873788

IUPAC2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol
SMILESCC.COc1cc(C)c(S(=O)(=O)N(CCOCC(=O)O)C2CC2)c(C)c1.CS
InChIInChI=1S/C16H23NO6S.C2H6.CH4S/c1-11-8-14(22-3)9-12(2)16(11)24(20,21)17(13-4-5-13)6-7-23-10-15(18)19;2*1-2/h8-9,13H,4-7,10H2,1-3H3,(H,18,19);1-2H3;2H,1H3
InChIKeyKVMBGSWBTOMMGD-UHFFFAOYSA-N
MW435.61 g/mol
LogP3.14
Rot. Bonds9

About 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol

2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol (PubChem CID 143873788) has the molecular formula C19H33NO6S2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol.

Molecular Properties

Compound Name2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol
PubChem CID143873788
Molecular FormulaC19H33NO6S2
Molecular Weight435.61 g/mol
Exact Mass435.17
IUPAC Name2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol
SMILESCC.COc1cc(C)c(S(=O)(=O)N(CCOCC(=O)O)C2CC2)c(C)c1.CS
InChIInChI=1S/C16H23NO6S.C2H6.CH4S/c1-11-8-14(22-3)9-12(2)16(11)24(20,21)17(13-4-5-13)6-7-23-10-15(18)19;2*1-2/h8-9,13H,4-7,10H2,1-3H3,(H,18,19);1-2H3;2H,1H3
InChIKeyKVMBGSWBTOMMGD-UHFFFAOYSA-N
XLogP3.14
TPSA93.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate
CID 59820154
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 59401672
methyl 2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetate
CID 58393291
N-[4-[2-[cyclopropyl(methyl)amino]ethyl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 25191698
3-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]propanoic acid
CID 59820094
N-[1-[3-(dimethylamino)propanoyl]piperidin-4-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 59597592
N-cyclopropyl-N-[2-[2-[4-(4-cyclopropylpiperazin-1-yl)-4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]-2-oxoethoxy]ethyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;2-[[4-(4-cyclopropylpiperazin-1-yl)piperidin-4-yl]methyl]-3H-isoindol-1-one
CID 159521243
N-(cyclohexylmethyl)-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 68643504
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 25193097
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;bis(N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide);2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid
CID 157489019
N-[(1R,3S)-3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide;N-[3-(4-cyclopentylpiperazin-1-yl)cyclopentyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methylacetamide
CID 160540126
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]-N-methyl-N-[(3R)-1-(2-pyrrolidin-1-ylethyl)pyrrolidin-3-yl]acetamide
CID 59597780

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol?
The IUPAC name of 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol (CID 143873788) is 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol.
What is the SMILES notation for 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol?
The canonical SMILES for 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol is CC.COc1cc(C)c(S(=O)(=O)N(CCOCC(=O)O)C2CC2)c(C)c1.CS.
What is the InChIKey of 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol?
The InChIKey is KVMBGSWBTOMMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S.C2H6.CH4S/c1-11-8-14(22-3)9-12(2)16(11)24(20,21)17(13-4-5-13)6-7-23-10-15(18)19;2*1-2/h8-9,13H,4-7,10H2,1-3H3,(H,18,19);1-2H3;2H,1H3.
What are the key properties of 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol?
2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol has a molecular weight of 435.61 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol is sourced from PubChem (CID 143873788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).