N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)methanesulfonamide

C26H27ClFN3O3S — CID 126414076

IUPACN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H27ClFN3O3S/c1-35(33,34)31(22-12-13-24(28)23(27)18-22)19-25(32)29-14-16-30(17-15-29)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,26H,14-17,19H2,1H3
InChIKeyQOUBNUILWSIFFQ-UHFFFAOYSA-N
MW516.04 g/mol
LogP4.18
Rot. Bonds7

About N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)methanesulfonamide

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)methanesulfonamide (PubChem CID 126414076) has the molecular formula C26H27ClFN3O3S and a molecular weight of 516.04 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)methanesulfonamide
PubChem CID126414076
Molecular FormulaC26H27ClFN3O3S
Molecular Weight516.04 g/mol
Exact Mass515.14
IUPAC NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)methanesulfonamide
SMILESCS(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C26H27ClFN3O3S/c1-35(33,34)31(22-12-13-24(28)23(27)18-22)19-25(32)29-14-16-30(17-15-29)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,26H,14-17,19H2,1H3
InChIKeyQOUBNUILWSIFFQ-UHFFFAOYSA-N
XLogP4.18
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.04
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-methylphenyl)methanesulfonamide
CID 51342932
N-(3-chloro-4-fluorophenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 967280
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 51345016
N-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide
CID 21368140
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(N-phenylanilino)ethanone
CID 11634655
N-(3-chloro-4-fluorophenyl)-N-(2-morpholin-4-yl-2-oxoethyl)benzenesulfonamide
CID 2991987
N-(3-chloro-4-fluorophenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113144245
N-(3,4-difluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]methanesulfonamide
CID 113157684
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-2,5-dichloro-N-ethylbenzenesulfonamide
CID 45372191
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 51344904
N-(3-chloro-4-methoxyphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1163693
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-phenylacetamide
CID 1260653

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)methanesulfonamide?
The IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)methanesulfonamide (CID 126414076) is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)methanesulfonamide?
The canonical SMILES for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)methanesulfonamide is CS(=O)(=O)N(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)methanesulfonamide?
The InChIKey is QOUBNUILWSIFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN3O3S/c1-35(33,34)31(22-12-13-24(28)23(27)18-22)19-25(32)29-14-16-30(17-15-29)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,26H,14-17,19H2,1H3.
What are the key properties of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)methanesulfonamide?
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-fluorophenyl)methanesulfonamide has a molecular weight of 516.04 g/mol, XLogP of 4.18, 7 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-(3-chloro-4-fluorophenyl)methanesulfonamide is sourced from PubChem (CID 126414076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).