N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-hydroxyazepan-4-yl]-4-methylpentanamide

C18H27ClN2O4S — CID 90900010

IUPACN-[(3S)-1-(3-chlorophenyl)sulfonyl-3-hydroxyazepan-4-yl]-4-methylpentanamide
SMILESCC(C)CCC(=O)NC1CCCN(S(=O)(=O)c2cccc(Cl)c2)C[C@@H]1O
InChIInChI=1S/C18H27ClN2O4S/c1-13(2)8-9-18(23)20-16-7-4-10-21(12-17(16)22)26(24,25)15-6-3-5-14(19)11-15/h3,5-6,11,13,16-17,22H,4,7-10,12H2,1-2H3,(H,20,23)/t16?,17-/m0/s1
InChIKeyWEIWZMGRHINBMC-DJNXLDHESA-N
MW402.94 g/mol
LogP2.41
Rot. Bonds6

About N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-hydroxyazepan-4-yl]-4-methylpentanamide

N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-hydroxyazepan-4-yl]-4-methylpentanamide (PubChem CID 90900010) has the molecular formula C18H27ClN2O4S and a molecular weight of 402.94 g/mol. Its IUPAC name is N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-hydroxyazepan-4-yl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[(3S)-1-(3-chlorophenyl)sulfonyl-3-hydroxyazepan-4-yl]-4-methylpentanamide
PubChem CID90900010
Molecular FormulaC18H27ClN2O4S
Molecular Weight402.94 g/mol
Exact Mass402.14
IUPAC NameN-[(3S)-1-(3-chlorophenyl)sulfonyl-3-hydroxyazepan-4-yl]-4-methylpentanamide
SMILESCC(C)CCC(=O)NC1CCCN(S(=O)(=O)c2cccc(Cl)c2)C[C@@H]1O
InChIInChI=1S/C18H27ClN2O4S/c1-13(2)8-9-18(23)20-16-7-4-10-21(12-17(16)22)26(24,25)15-6-3-5-14(19)11-15/h3,5-6,11,13,16-17,22H,4,7-10,12H2,1-2H3,(H,20,23)/t16?,17-/m0/s1
InChIKeyWEIWZMGRHINBMC-DJNXLDHESA-N
XLogP2.41
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.94
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-hydroxyazepan-4-yl]-4-methylpentanamide?
The IUPAC name of N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-hydroxyazepan-4-yl]-4-methylpentanamide (CID 90900010) is N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-hydroxyazepan-4-yl]-4-methylpentanamide.
What is the SMILES notation for N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-hydroxyazepan-4-yl]-4-methylpentanamide?
The canonical SMILES for N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-hydroxyazepan-4-yl]-4-methylpentanamide is CC(C)CCC(=O)NC1CCCN(S(=O)(=O)c2cccc(Cl)c2)C[C@@H]1O.
What is the InChIKey of N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-hydroxyazepan-4-yl]-4-methylpentanamide?
The InChIKey is WEIWZMGRHINBMC-DJNXLDHESA-N. The full InChI is InChI=1S/C18H27ClN2O4S/c1-13(2)8-9-18(23)20-16-7-4-10-21(12-17(16)22)26(24,25)15-6-3-5-14(19)11-15/h3,5-6,11,13,16-17,22H,4,7-10,12H2,1-2H3,(H,20,23)/t16?,17-/m0/s1.
What are the key properties of N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-hydroxyazepan-4-yl]-4-methylpentanamide?
N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-hydroxyazepan-4-yl]-4-methylpentanamide has a molecular weight of 402.94 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3-chlorophenyl)sulfonyl-3-hydroxyazepan-4-yl]-4-methylpentanamide is sourced from PubChem (CID 90900010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).