N-[(2R)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]butyl]-4-methylbenzenesulfonamide

C18H22ClNO3S — CID 177474536

IUPACN-[(2R)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]butyl]-4-methylbenzenesulfonamide
SMILESCCC(CNS(=O)(=O)c1ccc(C)cc1)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO3S/c1-3-14(18(21)15-6-8-16(19)9-7-15)12-20-24(22,23)17-10-4-13(2)5-11-17/h4-11,14,18,20-21H,3,12H2,1-2H3/t14?,18-/m0/s1
InChIKeyKIRIVZAVUCHJJG-IBYPIGCZSA-N
MW367.90 g/mol
LogP3.69
Rot. Bonds7

About N-[(2R)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]butyl]-4-methylbenzenesulfonamide

N-[(2R)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]butyl]-4-methylbenzenesulfonamide (PubChem CID 177474536) has the molecular formula C18H22ClNO3S and a molecular weight of 367.90 g/mol. Its IUPAC name is N-[(2R)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]butyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]butyl]-4-methylbenzenesulfonamide
PubChem CID177474536
Molecular FormulaC18H22ClNO3S
Molecular Weight367.90 g/mol
Exact Mass367.10
IUPAC NameN-[(2R)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]butyl]-4-methylbenzenesulfonamide
SMILESCCC(CNS(=O)(=O)c1ccc(C)cc1)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClNO3S/c1-3-14(18(21)15-6-8-16(19)9-7-15)12-20-24(22,23)17-10-4-13(2)5-11-17/h4-11,14,18,20-21H,3,12H2,1-2H3/t14?,18-/m0/s1
InChIKeyKIRIVZAVUCHJJG-IBYPIGCZSA-N
XLogP3.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-chlorophenyl)-2-methoxyethyl]-4-methylbenzenesulfonamide
CID 134843251
N-[2-(4-chloroanilino)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 51356051
N-[2-(4-chlorophenyl)-2-propylsulfanylethyl]-4-methylbenzenesulfonamide
CID 51356515
N-[2-(4-tert-butylphenyl)-2-(4-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 163217185
N-(2-bromo-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 141352763
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-4-ethylbenzenesulfonamide
CID 110663517
3-[(4-chlorophenyl)sulfonylamino]-N-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 22004248
4-acetyl-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzenesulfonamide
CID 110663555
N-[2-(4-chlorophenyl)-2-(2,4,6-trimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 23649731
N-[(4-chlorophenyl)-(4-methylphenyl)sulfonylmethyl]-4-methylbenzenesulfonamide
CID 16743563
ethyl 2-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 24777338
4-chloro-N-[2-(4-methylphenyl)sulfanyl-2-phenylethyl]benzenesulfonamide
CID 4544366

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]butyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]butyl]-4-methylbenzenesulfonamide (CID 177474536) is N-[(2R)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]butyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]butyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]butyl]-4-methylbenzenesulfonamide is CCC(CNS(=O)(=O)c1ccc(C)cc1)[C@H](O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(2R)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]butyl]-4-methylbenzenesulfonamide?
The InChIKey is KIRIVZAVUCHJJG-IBYPIGCZSA-N. The full InChI is InChI=1S/C18H22ClNO3S/c1-3-14(18(21)15-6-8-16(19)9-7-15)12-20-24(22,23)17-10-4-13(2)5-11-17/h4-11,14,18,20-21H,3,12H2,1-2H3/t14?,18-/m0/s1.
What are the key properties of N-[(2R)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]butyl]-4-methylbenzenesulfonamide?
N-[(2R)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]butyl]-4-methylbenzenesulfonamide has a molecular weight of 367.90 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]butyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 177474536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).