(2S)-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide

C19H30N2O4S2 — CID 96509272

IUPAC(2S)-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NC[C@H]1CCC[C@H](O)C1
InChIInChI=1S/C19H30N2O4S2/c1-14-6-8-17(9-7-14)27(24,25)21-18(10-11-26-2)19(23)20-13-15-4-3-5-16(22)12-15/h6-9,15-16,18,21-22H,3-5,10-13H2,1-2H3,(H,20,23)/t15-,16-,18-/m0/s1
InChIKeyCQUVZKQDOMEXEB-BQFCYCMXSA-N
MW414.59 g/mol
LogP2.06
Rot. Bonds9

About (2S)-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide

(2S)-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide (PubChem CID 96509272) has the molecular formula C19H30N2O4S2 and a molecular weight of 414.59 g/mol. Its IUPAC name is (2S)-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
PubChem CID96509272
Molecular FormulaC19H30N2O4S2
Molecular Weight414.59 g/mol
Exact Mass414.16
IUPAC Name(2S)-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NC[C@H]1CCC[C@H](O)C1
InChIInChI=1S/C19H30N2O4S2/c1-14-6-8-17(9-7-14)27(24,25)21-18(10-11-26-2)19(23)20-13-15-4-3-5-16(22)12-15/h6-9,15-16,18,21-22H,3-5,10-13H2,1-2H3,(H,20,23)/t15-,16-,18-/m0/s1
InChIKeyCQUVZKQDOMEXEB-BQFCYCMXSA-N
XLogP2.06
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide
CID 46532913
N-(4-tert-butylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46651070
4-methyl-N-[(2S)-4-methylsulfanyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]benzenesulfonamide
CID 9462907
N-(3-butoxypropyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46652731
N-[1-(2-benzoylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 46651971
4-methyl-N-[1-[3-(methylamino)piperidin-1-yl]-4-methylsulfanyl-1-oxobutan-2-yl]benzenesulfonamide
CID 119490833
2-(benzenesulfonamido)-N-[(2-cyclopentyloxyphenyl)methyl]-4-methylsulfanylbutanamide
CID 55930683
propan-2-yl 2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 3569774
N-methyl-4-[[[2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoyl]amino]methyl]-N-propan-2-ylbenzamide
CID 55618959
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 55588305
4-methyl-N-[4-methylsulfanyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzenesulfonamide
CID 46652432
N-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 55945310

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide (CID 96509272) is (2S)-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide is CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)NC[C@H]1CCC[C@H](O)C1.
What is the InChIKey of (2S)-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
The InChIKey is CQUVZKQDOMEXEB-BQFCYCMXSA-N. The full InChI is InChI=1S/C19H30N2O4S2/c1-14-6-8-17(9-7-14)27(24,25)21-18(10-11-26-2)19(23)20-13-15-4-3-5-16(22)12-15/h6-9,15-16,18,21-22H,3-5,10-13H2,1-2H3,(H,20,23)/t15-,16-,18-/m0/s1.
What are the key properties of (2S)-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide?
(2S)-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide has a molecular weight of 414.59 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(1S,3S)-3-hydroxycyclohexyl]methyl]-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide is sourced from PubChem (CID 96509272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).