N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide

C27H30ClN3O3S — CID 3354978

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide
SMILESO=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H30ClN3O3S/c28-25-11-13-26(14-12-25)35(33,34)31(16-15-23-7-3-1-4-8-23)22-27(32)30-19-17-29(18-20-30)21-24-9-5-2-6-10-24/h1-14H,15-22H2
InChIKeyLTFAYCZQZHVMFN-UHFFFAOYSA-N
MW512.08 g/mol
LogP3.92
Rot. Bonds9

About N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 3354978) has the molecular formula C27H30ClN3O3S and a molecular weight of 512.08 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide
PubChem CID3354978
Molecular FormulaC27H30ClN3O3S
Molecular Weight512.08 g/mol
Exact Mass511.17
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide
SMILESO=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H30ClN3O3S/c28-25-11-13-26(14-12-25)35(33,34)31(16-15-23-7-3-1-4-8-23)22-27(32)30-19-17-29(18-20-30)21-24-9-5-2-6-10-24/h1-14H,15-22H2
InChIKeyLTFAYCZQZHVMFN-UHFFFAOYSA-N
XLogP3.92
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.08
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chlorobenzenesulfonamide
CID 3517149
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-ethylbenzenesulfonamide
CID 2970012
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(2-phenylethyl)benzenesulfonamide
CID 45374408
N-[2-(azepan-1-yl)-2-oxoethyl]-4-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 1208474
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-[(4-bromophenyl)methyl]benzenesulfonamide
CID 3355285
1-[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]piperidine-4-carboxamide
CID 45374478
N-benzyl-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2,5-dichlorobenzenesulfonamide
CID 124538000
N-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-N-benzyl-4-chlorobenzenesulfonamide
CID 1002153
2-[2-aminoethyl(2-phenylethyl)amino]-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
CID 120872205
N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-phenylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058640
N-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzenesulfonamide
CID 126071568
N-[2-(azepan-1-yl)-2-oxoethyl]-3-chloro-4-methoxy-N-(2-phenylethyl)benzenesulfonamide
CID 126395875

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide (CID 3354978) is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide is O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is LTFAYCZQZHVMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3S/c28-25-11-13-26(14-12-25)35(33,34)31(16-15-23-7-3-1-4-8-23)22-27(32)30-19-17-29(18-20-30)21-24-9-5-2-6-10-24/h1-14H,15-22H2.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide?
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 512.08 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-chloro-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 3354978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).