N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide

C20H25ClN4O4S — CID 42388837

IUPACN-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H25ClN4O4S/c1-16-3-6-19(25(26)27)15-20(16)30(28,29)22-9-2-10-23-11-13-24(14-12-23)18-7-4-17(21)5-8-18/h3-8,15,22H,2,9-14H2,1H3
InChIKeyJDJUNRALGCNYOP-UHFFFAOYSA-N
MW452.96 g/mol
LogP3.05
Rot. Bonds8

About N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide

N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 42388837) has the molecular formula C20H25ClN4O4S and a molecular weight of 452.96 g/mol. Its IUPAC name is N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID42388837
Molecular FormulaC20H25ClN4O4S
Molecular Weight452.96 g/mol
Exact Mass452.13
IUPAC NameN-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H25ClN4O4S/c1-16-3-6-19(25(26)27)15-20(16)30(28,29)22-9-2-10-23-11-13-24(14-12-23)18-7-4-17(21)5-8-18/h3-8,15,22H,2,9-14H2,1H3
InChIKeyJDJUNRALGCNYOP-UHFFFAOYSA-N
XLogP3.05
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluoro-3-methylbenzenesulfonamide
CID 42388861
2,5-dichloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42388791
5-chloro-2-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 42267469
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-ethylbenzenesulfonamide
CID 42388771
2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide
CID 39657662
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-2-nitrobenzenesulfonamide
CID 42389429
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735
2-chloro-4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994665
4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride
CID 67014612
5-chloro-2-methyl-N-[3-(4-pyrrolidin-1-ylphenyl)propyl]benzenesulfonamide
CID 16890954
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388817
5-chloro-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-methylbenzenesulfonamide
CID 42388721

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide (CID 42388837) is N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCCCN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is JDJUNRALGCNYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O4S/c1-16-3-6-19(25(26)27)15-20(16)30(28,29)22-9-2-10-23-11-13-24(14-12-23)18-7-4-17(21)5-8-18/h3-8,15,22H,2,9-14H2,1H3.
What are the key properties of N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 452.96 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 42388837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).