N-[(2S)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride

C30H36Cl2N2O3S — CID 70261966

IUPACN-[(2S)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCC(=O)C1(c2ccccc2)CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C30H35ClN2O3S.ClH/c1-24(34)30(27-11-5-3-6-12-27)17-20-33(21-18-30)19-16-26(25-10-9-13-28(31)22-25)23-32(2)37(35,36)29-14-7-4-8-15-29;/h3-15,22,26H,16-21,23H2,1-2H3;1H/t26-;/m1./s1
InChIKeyXUKMLTXEYMCXBP-UFTMZEDQSA-N
MW575.60 g/mol
LogP6.18
Rot. Bonds10

About N-[(2S)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride

N-[(2S)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride (PubChem CID 70261966) has the molecular formula C30H36Cl2N2O3S and a molecular weight of 575.60 g/mol. Its IUPAC name is N-[(2S)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride
PubChem CID70261966
Molecular FormulaC30H36Cl2N2O3S
Molecular Weight575.60 g/mol
Exact Mass574.18
IUPAC NameN-[(2S)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride
SMILESCC(=O)C1(c2ccccc2)CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1.Cl
InChIInChI=1S/C30H35ClN2O3S.ClH/c1-24(34)30(27-11-5-3-6-12-27)17-20-33(21-18-30)19-16-26(25-10-9-13-28(31)22-25)23-32(2)37(35,36)29-14-7-4-8-15-29;/h3-15,22,26H,16-21,23H2,1-2H3;1H/t26-;/m1./s1
InChIKeyXUKMLTXEYMCXBP-UFTMZEDQSA-N
XLogP6.18
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.60
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[(2S)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride (CID 70261966) is N-[(2S)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(2S)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(2S)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride is CC(=O)C1(c2ccccc2)CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1.Cl.
What is the InChIKey of N-[(2S)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
The InChIKey is XUKMLTXEYMCXBP-UFTMZEDQSA-N. The full InChI is InChI=1S/C30H35ClN2O3S.ClH/c1-24(34)30(27-11-5-3-6-12-27)17-20-33(21-18-30)19-16-26(25-10-9-13-28(31)22-25)23-32(2)37(35,36)29-14-7-4-8-15-29;/h3-15,22,26H,16-21,23H2,1-2H3;1H/t26-;/m1./s1.
What are the key properties of N-[(2S)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride?
N-[(2S)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride has a molecular weight of 575.60 g/mol, XLogP of 6.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(4-acetyl-4-phenylpiperidin-1-yl)-2-(3-chlorophenyl)butyl]-N-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 70261966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).