4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide

C21H27ClN4O4S — CID 55682100

IUPAC4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide
SMILESCc1cccc(N2CCN(CCC(C)NS(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C21H27ClN4O4S/c1-16-4-3-5-19(14-16)25-12-10-24(11-13-25)9-8-17(2)23-31(29,30)21-7-6-18(22)15-20(21)26(27)28/h3-7,14-15,17,23H,8-13H2,1-2H3
InChIKeyLLNFGUJFKMKKNS-UHFFFAOYSA-N
MW466.99 g/mol
LogP3.44
Rot. Bonds8

About 4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide

4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 55682100) has the molecular formula C21H27ClN4O4S and a molecular weight of 466.99 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide
PubChem CID55682100
Molecular FormulaC21H27ClN4O4S
Molecular Weight466.99 g/mol
Exact Mass466.14
IUPAC Name4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide
SMILESCc1cccc(N2CCN(CCC(C)NS(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C21H27ClN4O4S/c1-16-4-3-5-19(14-16)25-12-10-24(11-13-25)9-8-17(2)23-31(29,30)21-7-6-18(22)15-20(21)26(27)28/h3-7,14-15,17,23H,8-13H2,1-2H3
InChIKeyLLNFGUJFKMKKNS-UHFFFAOYSA-N
XLogP3.44
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide
CID 46452528
3-chloro-2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]benzenesulfonamide
CID 46480147
N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide
CID 42949762
ethyl 4-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-ylsulfamoyl]benzoate
CID 55682051
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-4-nitroaniline
CID 55680864
3-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzamide
CID 55662809
4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide
CID 34267008
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55662691
3-[(2-chlorophenyl)sulfonylamino]-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]propanamide
CID 55662536
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-(4-nitrophenyl)sulfanylpropanamide
CID 55662841
4-(butan-2-ylsulfamoyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzamide
CID 55624611
N,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide
CID 38795057

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide (CID 55682100) is 4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide is Cc1cccc(N2CCN(CCC(C)NS(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of 4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is LLNFGUJFKMKKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O4S/c1-16-4-3-5-19(14-16)25-12-10-24(11-13-25)9-8-17(2)23-31(29,30)21-7-6-18(22)15-20(21)26(27)28/h3-7,14-15,17,23H,8-13H2,1-2H3.
What are the key properties of 4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide?
4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide has a molecular weight of 466.99 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butan-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 55682100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).