4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide

C21H28N4O4S — CID 34267008

IUPAC4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide
SMILESCc1cccc(N2CCN(CCCNS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C21H28N4O4S/c1-17-5-3-6-19(15-17)24-13-11-23(12-14-24)10-4-9-22-30(28,29)20-8-7-18(2)21(16-20)25(26)27/h3,5-8,15-16,22H,4,9-14H2,1-2H3
InChIKeyYQLQXWAWTMZTPC-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.70
Rot. Bonds8

About 4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide

4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide (PubChem CID 34267008) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide
PubChem CID34267008
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide
SMILESCc1cccc(N2CCN(CCCNS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)c1
InChIInChI=1S/C21H28N4O4S/c1-17-5-3-6-19(15-17)24-13-11-23(12-14-24)10-4-9-22-30(28,29)20-8-7-18(2)21(16-20)25(26)27/h3,5-8,15-16,22H,4,9-14H2,1-2H3
InChIKeyYQLQXWAWTMZTPC-UHFFFAOYSA-N
XLogP2.70
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.70
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

4-methyl-3-nitro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 8824055
3-fluoro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 34266845
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 34266967
3-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 42389147
4-methoxy-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 34266899
4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride
CID 67014612
N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]pyridine-3-sulfonamide
CID 55819973
2-methoxy-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-4-nitrobenzenesulfonamide
CID 39657662
N,N-diethyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]ethylamino]-3-nitrobenzenesulfonamide
CID 38795057
N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propane-1-sulfonamide
CID 60580865
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
4-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 46452675

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide (CID 34267008) is 4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide is Cc1cccc(N2CCN(CCCNS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)CC2)c1.
What is the InChIKey of 4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide?
The InChIKey is YQLQXWAWTMZTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-17-5-3-6-19(15-17)24-13-11-23(12-14-24)10-4-9-22-30(28,29)20-8-7-18(2)21(16-20)25(26)27/h3,5-8,15-16,22H,4,9-14H2,1-2H3.
What are the key properties of 4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide?
4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide has a molecular weight of 432.55 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 34267008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).