N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride

C27H39Cl2N3O2S — CID 23285231

IUPACN-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCN(CC(CCN1CCC(N2CCCCC2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C27H38ClN3O2S.ClH/c1-29(34(32,33)27-11-4-2-5-12-27)22-24(23-9-8-10-25(28)21-23)13-18-30-19-14-26(15-20-30)31-16-6-3-7-17-31;/h2,4-5,8-12,21,24,26H,3,6-7,13-20,22H2,1H3;1H
InChIKeyCMGGEIJMNJRELG-UHFFFAOYSA-N
MW540.60 g/mol
LogP5.51
Rot. Bonds9

About N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride

N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride (PubChem CID 23285231) has the molecular formula C27H39Cl2N3O2S and a molecular weight of 540.60 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride
PubChem CID23285231
Molecular FormulaC27H39Cl2N3O2S
Molecular Weight540.60 g/mol
Exact Mass539.21
IUPAC NameN-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCN(CC(CCN1CCC(N2CCCCC2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.Cl
InChIInChI=1S/C27H38ClN3O2S.ClH/c1-29(34(32,33)27-11-4-2-5-12-27)22-24(23-9-8-10-25(28)21-23)13-18-30-19-14-26(15-20-30)31-16-6-3-7-17-31;/h2,4-5,8-12,21,24,26H,3,6-7,13-20,22H2,1H3;1H
InChIKeyCMGGEIJMNJRELG-UHFFFAOYSA-N
XLogP5.51
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride (CID 23285231) is N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride is CN(CC(CCN1CCC(N2CCCCC2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1.Cl.
What is the InChIKey of N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
The InChIKey is CMGGEIJMNJRELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN3O2S.ClH/c1-29(34(32,33)27-11-4-2-5-12-27)22-24(23-9-8-10-25(28)21-23)13-18-30-19-14-26(15-20-30)31-16-6-3-7-17-31;/h2,4-5,8-12,21,24,26H,3,6-7,13-20,22H2,1H3;1H.
What are the key properties of N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride has a molecular weight of 540.60 g/mol, XLogP of 5.51, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-N-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 23285231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).