2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide

C23H31Cl2N3O2S — CID 70197029

IUPAC2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide
SMILESCNCC(CCN1CCC(c2ccccc2S(=O)(=O)NC)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H31Cl2N3O2S/c1-26-16-19(18-7-8-21(24)22(25)15-18)11-14-28-12-9-17(10-13-28)20-5-3-4-6-23(20)31(29,30)27-2/h3-8,15,17,19,26-27H,9-14,16H2,1-2H3
InChIKeyONESHDQEKDNMQX-UHFFFAOYSA-N
MW484.49 g/mol
LogP4.47
Rot. Bonds9

About 2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide

2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide (PubChem CID 70197029) has the molecular formula C23H31Cl2N3O2S and a molecular weight of 484.49 g/mol. Its IUPAC name is 2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide
PubChem CID70197029
Molecular FormulaC23H31Cl2N3O2S
Molecular Weight484.49 g/mol
Exact Mass483.15
IUPAC Name2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide
SMILESCNCC(CCN1CCC(c2ccccc2S(=O)(=O)NC)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H31Cl2N3O2S/c1-26-16-19(18-7-8-21(24)22(25)15-18)11-14-28-12-9-17(10-13-28)20-5-3-4-6-23(20)31(29,30)27-2/h3-8,15,17,19,26-27H,9-14,16H2,1-2H3
InChIKeyONESHDQEKDNMQX-UHFFFAOYSA-N
XLogP4.47
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide (CID 70197029) is 2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide is CNCC(CCN1CCC(c2ccccc2S(=O)(=O)NC)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide?
The InChIKey is ONESHDQEKDNMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2N3O2S/c1-26-16-19(18-7-8-21(24)22(25)15-18)11-14-28-12-9-17(10-13-28)20-5-3-4-6-23(20)31(29,30)27-2/h3-8,15,17,19,26-27H,9-14,16H2,1-2H3.
What are the key properties of 2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide?
2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide has a molecular weight of 484.49 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3S)-3-(3,4-dichlorophenyl)-4-(methylamino)butyl]piperidin-4-yl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 70197029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).