N-[4-chloro-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide

C21H25ClN2O3S — CID 125043302

IUPACN-[4-chloro-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)N3CCC[C@H](C)C3)c2)cc1
InChIInChI=1S/C21H25ClN2O3S/c1-15-6-9-18(10-7-15)28(26,27)23(3)17-8-11-20(22)19(13-17)21(25)24-12-4-5-16(2)14-24/h6-11,13,16H,4-5,12,14H2,1-3H3/t16-/m0/s1
InChIKeyPBKMETQHJSUMPF-INIZCTEOSA-N
MW420.96 g/mol
LogP4.35
Rot. Bonds4

About N-[4-chloro-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide

N-[4-chloro-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 125043302) has the molecular formula C21H25ClN2O3S and a molecular weight of 420.96 g/mol. Its IUPAC name is N-[4-chloro-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide
PubChem CID125043302
Molecular FormulaC21H25ClN2O3S
Molecular Weight420.96 g/mol
Exact Mass420.13
IUPAC NameN-[4-chloro-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)N3CCC[C@H](C)C3)c2)cc1
InChIInChI=1S/C21H25ClN2O3S/c1-15-6-9-18(10-7-15)28(26,27)23(3)17-8-11-20(22)19(13-17)21(25)24-12-4-5-16(2)14-24/h6-11,13,16H,4-5,12,14H2,1-3H3/t16-/m0/s1
InChIKeyPBKMETQHJSUMPF-INIZCTEOSA-N
XLogP4.35
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.96
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-chloro-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide (CID 125043302) is N-[4-chloro-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-chloro-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)c(C(=O)N3CCC[C@H](C)C3)c2)cc1.
What is the InChIKey of N-[4-chloro-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide?
The InChIKey is PBKMETQHJSUMPF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25ClN2O3S/c1-15-6-9-18(10-7-15)28(26,27)23(3)17-8-11-20(22)19(13-17)21(25)24-12-4-5-16(2)14-24/h6-11,13,16H,4-5,12,14H2,1-3H3/t16-/m0/s1.
What are the key properties of N-[4-chloro-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide?
N-[4-chloro-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 420.96 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 125043302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).