N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide

C32H32ClN3O3S — CID 1002153

IUPACN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H32ClN3O3S/c33-29-16-18-30(19-17-29)40(38,39)36(24-26-10-4-1-5-11-26)25-31(37)34-20-22-35(23-21-34)32(27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-19,32H,20-25H2
InChIKeyMVKYHZRKTJHZBJ-UHFFFAOYSA-N
MW574.15 g/mol
LogP5.46
Rot. Bonds9

About N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide (PubChem CID 1002153) has the molecular formula C32H32ClN3O3S and a molecular weight of 574.15 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide
PubChem CID1002153
Molecular FormulaC32H32ClN3O3S
Molecular Weight574.15 g/mol
Exact Mass573.19
IUPAC NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide
SMILESO=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H32ClN3O3S/c33-29-16-18-30(19-17-29)40(38,39)36(24-26-10-4-1-5-11-26)25-31(37)34-20-22-35(23-21-34)32(27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-19,32H,20-25H2
InChIKeyMVKYHZRKTJHZBJ-UHFFFAOYSA-N
XLogP5.46
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.15
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 126067314
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
CID 3517149
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 126063449
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-[(4-chlorophenyl)methyl]benzenesulfonamide
CID 2925753
N-[(4-chlorophenyl)methyl]-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzenesulfonamide
CID 126010590
N-benzyl-4-bromo-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 126070627
N-[2-(azepan-1-yl)-2-oxoethyl]-N-benzylbenzenesulfonamide
CID 3381789
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(N-phenylanilino)ethanone
CID 11634655
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 2941900
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-ethylbenzenesulfonamide
CID 2970012
N-[2-(azepan-1-yl)-2-oxoethyl]-4-chloro-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 1330104
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide
CID 45372191

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide?
The IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide (CID 1002153) is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide is O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide?
The InChIKey is MVKYHZRKTJHZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O3S/c33-29-16-18-30(19-17-29)40(38,39)36(24-26-10-4-1-5-11-26)25-31(37)34-20-22-35(23-21-34)32(27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-19,32H,20-25H2.
What are the key properties of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide?
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide has a molecular weight of 574.15 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide is sourced from PubChem (CID 1002153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).