N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide

C25H26ClN3O3S — CID 30499426

IUPACN-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)ccc1Cl
InChIInChI=1S/C25H26ClN3O3S/c1-33(31,32)24-17-20(7-12-23(24)26)25(30)27-21-8-10-22(11-9-21)29-15-13-28(14-16-29)18-19-5-3-2-4-6-19/h2-12,17H,13-16,18H2,1H3,(H,27,30)
InChIKeyKXFAHVHONQPXJL-UHFFFAOYSA-N
MW484.02 g/mol
LogP4.32
Rot. Bonds6

About N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide

N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide (PubChem CID 30499426) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide
PubChem CID30499426
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC NameN-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)ccc1Cl
InChIInChI=1S/C25H26ClN3O3S/c1-33(31,32)24-17-20(7-12-23(24)26)25(30)27-21-8-10-22(11-9-21)29-15-13-28(14-16-29)18-19-5-3-2-4-6-19/h2-12,17H,13-16,18H2,1H3,(H,27,30)
InChIKeyKXFAHVHONQPXJL-UHFFFAOYSA-N
XLogP4.32
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-diethoxybenzamide
CID 42313246
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 3810040
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-(methylsulfonylmethyl)benzamide
CID 55778199
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-methoxy-4-prop-2-enoxybenzamide
CID 42315476
4-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 30857697
4-[[4-[(4-phenylpiperazin-1-yl)methyl]benzoyl]amino]benzenesulfinic acid
CID 144711516
4-chloro-N-[4-[2-(N-ethylanilino)-2-oxoethyl]phenyl]-3-methylsulfonylbenzamide
CID 55891149
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloro-6-fluorobenzamide
CID 37251039
4-chloro-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]-3-methylsulfonylbenzamide
CID 39862672
N-[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl]-4-tert-butylbenzamide
CID 46669454
4-chloro-3-[(2-methylphenyl)sulfamoyl]-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 100503088

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide?
The IUPAC name of N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide (CID 30499426) is N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide?
The canonical SMILES for N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)ccc1Cl.
What is the InChIKey of N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide?
The InChIKey is KXFAHVHONQPXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-33(31,32)24-17-20(7-12-23(24)26)25(30)27-21-8-10-22(11-9-21)29-15-13-28(14-16-29)18-19-5-3-2-4-6-19/h2-12,17H,13-16,18H2,1H3,(H,27,30).
What are the key properties of N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide?
N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide has a molecular weight of 484.02 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzylpiperazin-1-yl)phenyl]-4-chloro-3-methylsulfonylbenzamide is sourced from PubChem (CID 30499426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).