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

C27H30ClN3O3S — CID 51342932

IUPACN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-methylphenyl)methanesulfonamide
SMILESCc1ccc(N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C27H30ClN3O3S/c1-21-13-14-24(19-25(21)28)31(35(2,33)34)20-26(32)29-15-17-30(18-16-29)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,27H,15-18,20H2,1-2H3
InChIKeyHKLIKTVPECMIOP-UHFFFAOYSA-N
MW512.08 g/mol
LogP4.35
Rot. Bonds7

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

N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-methylphenyl)methanesulfonamide (PubChem CID 51342932) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-methylphenyl)methanesulfonamide
PubChem CID51342932
Molecular FormulaC27H30ClN3O3S
Molecular Weight512.08 g/mol
Exact Mass511.17
IUPAC NameN-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-methylphenyl)methanesulfonamide
SMILESCc1ccc(N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C27H30ClN3O3S/c1-21-13-14-24(19-25(21)28)31(35(2,33)34)20-26(32)29-15-17-30(18-16-29)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,27H,15-18,20H2,1-2H3
InChIKeyHKLIKTVPECMIOP-UHFFFAOYSA-N
XLogP4.35
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.08
LogP ≤ 54.35
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-fluorophenyl)methanesulfonamide
CID 126414076
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3,4-dichlorophenyl)benzenesulfonamide
CID 51345016
ethyl 4-[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 1148688
N-(3-chloro-4-methylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1321162
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 43896049
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(2-phenylpropyl)acetamide
CID 133185213
N-(3,4-dimethylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)methanesulfonamide
CID 764239
N-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide
CID 21368140
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-fluoro-N-(4-methylphenyl)benzenesulfonamide
CID 51344904
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-3-methyl-N-phenylbenzenesulfonamide
CID 43899977
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)methanesulfonamide
CID 1135728
N-(4-bromo-3-methylphenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 53279733

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-methylphenyl)methanesulfonamide?
The IUPAC name of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-methylphenyl)methanesulfonamide (CID 51342932) is N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-methylphenyl)methanesulfonamide?
The canonical SMILES for N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-methylphenyl)methanesulfonamide is Cc1ccc(N(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-methylphenyl)methanesulfonamide?
The InChIKey is HKLIKTVPECMIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c1-21-13-14-24(19-25(21)28)31(35(2,33)34)20-26(32)29-15-17-30(18-16-29)27(22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-14,19,27H,15-18,20H2,1-2H3.
What are the key properties of N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-methylphenyl)methanesulfonamide?
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-(3-chloro-4-methylphenyl)methanesulfonamide has a molecular weight of 512.08 g/mol, XLogP of 4.35, 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-methylphenyl)methanesulfonamide is sourced from PubChem (CID 51342932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).