4-chloro-N-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-N-prop-2-enylbenzenesulfonamide

C23H27ClN2O3S — CID 125043116

IUPAC4-chloro-N-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(Cc1ccc(C(=O)N2CCC[C@H](C)C2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H27ClN2O3S/c1-3-14-26(30(28,29)22-12-10-21(24)11-13-22)17-19-6-8-20(9-7-19)23(27)25-15-4-5-18(2)16-25/h3,6-13,18H,1,4-5,14-17H2,2H3/t18-/m0/s1
InChIKeyKXLLYLYHZXMBLQ-SFHVURJKSA-N
MW447.00 g/mol
LogP4.59
Rot. Bonds7

About 4-chloro-N-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-N-prop-2-enylbenzenesulfonamide

4-chloro-N-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 125043116) has the molecular formula C23H27ClN2O3S and a molecular weight of 447.00 g/mol. Its IUPAC name is 4-chloro-N-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-N-prop-2-enylbenzenesulfonamide
PubChem CID125043116
Molecular FormulaC23H27ClN2O3S
Molecular Weight447.00 g/mol
Exact Mass446.14
IUPAC Name4-chloro-N-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(Cc1ccc(C(=O)N2CCC[C@H](C)C2)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H27ClN2O3S/c1-3-14-26(30(28,29)22-12-10-21(24)11-13-22)17-19-6-8-20(9-7-19)23(27)25-15-4-5-18(2)16-25/h3,6-13,18H,1,4-5,14-17H2,2H3/t18-/m0/s1
InChIKeyKXLLYLYHZXMBLQ-SFHVURJKSA-N
XLogP4.59
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.00
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-N-prop-2-enylbenzenesulfonamide (CID 125043116) is 4-chloro-N-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-N-prop-2-enylbenzenesulfonamide is C=CCN(Cc1ccc(C(=O)N2CCC[C@H](C)C2)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is KXLLYLYHZXMBLQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H27ClN2O3S/c1-3-14-26(30(28,29)22-12-10-21(24)11-13-22)17-19-6-8-20(9-7-19)23(27)25-15-4-5-18(2)16-25/h3,6-13,18H,1,4-5,14-17H2,2H3/t18-/m0/s1.
What are the key properties of 4-chloro-N-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-N-prop-2-enylbenzenesulfonamide?
4-chloro-N-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 447.00 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-[(3S)-3-methylpiperidine-1-carbonyl]phenyl]methyl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 125043116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).