N-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

C23H30ClN3O3S — CID 20934330

IUPACN-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)Cc2ccccc2Cl)cc1
InChIInChI=1S/C23H30ClN3O3S/c1-18(2)15-19-7-9-21(10-8-19)31(29,30)27(16-20-5-3-4-6-22(20)24)17-23(28)26-13-11-25-12-14-26/h3-10,18,25H,11-17H2,1-2H3
InChIKeyXKIWGRJTKFLMJQ-UHFFFAOYSA-N
MW464.03 g/mol
LogP3.16
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

N-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 20934330) has the molecular formula C23H30ClN3O3S and a molecular weight of 464.03 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID20934330
Molecular FormulaC23H30ClN3O3S
Molecular Weight464.03 g/mol
Exact Mass463.17
IUPAC NameN-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCC(C)Cc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)Cc2ccccc2Cl)cc1
InChIInChI=1S/C23H30ClN3O3S/c1-18(2)15-19-7-9-21(10-8-19)31(29,30)27(16-20-5-3-4-6-22(20)24)17-23(28)26-13-11-25-12-14-26/h3-10,18,25H,11-17H2,1-2H3
InChIKeyXKIWGRJTKFLMJQ-UHFFFAOYSA-N
XLogP3.16
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.03
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934324
N-[(3-methoxyphenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934375
4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146065370
N-ethyl-4-(2-methylpropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50775995
4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-piperidin-1-ylethyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146058842
2-[4-(2-methylpropyl)phenyl]-1-piperazin-1-ylethanone
CID 82132922
N-benzyl-4-bromo-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934309
4-bromo-N-[(2-chlorophenyl)methyl]-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 126199833
N-[(2-methoxyphenyl)methyl]-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934301
N-benzyl-3,4-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934314
N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 20934432
ethyl 1-[2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]acetyl]piperidine-4-carboxylate
CID 2950441

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (CID 20934330) is N-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is CC(C)Cc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)Cc2ccccc2Cl)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is XKIWGRJTKFLMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O3S/c1-18(2)15-19-7-9-21(10-8-19)31(29,30)27(16-20-5-3-4-6-22(20)24)17-23(28)26-13-11-25-12-14-26/h3-10,18,25H,11-17H2,1-2H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
N-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 464.03 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4-(2-methylpropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 20934330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).