N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide

C32H31ClFN3O3S — CID 126067314

IUPACN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
SMILESO=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H31ClFN3O3S/c33-28-15-17-29(18-16-28)41(39,40)37(23-27-13-7-8-14-30(27)34)24-31(38)35-19-21-36(22-20-35)32(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-18,32H,19-24H2
InChIKeyXCSTYQWCMYWOBZ-UHFFFAOYSA-N
MW592.14 g/mol
LogP5.60
Rot. Bonds9

About N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 126067314) has the molecular formula C32H31ClFN3O3S and a molecular weight of 592.14 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
PubChem CID126067314
Molecular FormulaC32H31ClFN3O3S
Molecular Weight592.14 g/mol
Exact Mass591.18
IUPAC NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide
SMILESO=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H31ClFN3O3S/c33-28-15-17-29(18-16-28)41(39,40)37(23-27-13-7-8-14-30(27)34)24-31(38)35-19-21-36(22-20-35)32(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-18,32H,19-24H2
InChIKeyXCSTYQWCMYWOBZ-UHFFFAOYSA-N
XLogP5.60
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.14
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-[(2-fluorophenyl)methyl]-4-methylbenzenesulfonamide
CID 126063449
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide
CID 1002153
N-[(2-fluorophenyl)methyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 2925890
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
CID 3517149
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-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide
CID 45372191
N-[(1R)-1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide
CID 94861239
N-[1-(3-bromophenyl)ethyl]-2-[(4-chlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]acetamide
CID 43871955
4-chloro-N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 126072200
4-chloro-N-[(2-fluorophenyl)methyl]-N-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]benzenesulfonamide
CID 133179817
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 51344904

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide (CID 126067314) is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide is O=C(CN(Cc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is XCSTYQWCMYWOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClFN3O3S/c33-28-15-17-29(18-16-28)41(39,40)37(23-27-13-7-8-14-30(27)34)24-31(38)35-19-21-36(22-20-35)32(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-18,32H,19-24H2.
What are the key properties of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide?
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 592.14 g/mol, XLogP of 5.60, 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]-4-chloro-N-[(2-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 126067314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).