4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide

C17H22N4O7S2 — CID 55488154

IUPAC4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide
SMILESCCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O7S2/c1-3-4-9-19-14-7-5-12(29(18,24)25)10-15(14)20-30(26,27)13-6-8-17(28-2)16(11-13)21(22)23/h5-8,10-11,19-20H,3-4,9H2,1-2H3,(H2,18,24,25)
InChIKeyKVPKUKIEDKRWOH-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.26
Rot. Bonds10

About 4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide

4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide (PubChem CID 55488154) has the molecular formula C17H22N4O7S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide
PubChem CID55488154
Molecular FormulaC17H22N4O7S2
Molecular Weight458.52 g/mol
Exact Mass458.09
IUPAC Name4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide
SMILESCCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N4O7S2/c1-3-4-9-19-14-7-5-12(29(18,24)25)10-15(14)20-30(26,27)13-6-8-17(28-2)16(11-13)21(22)23/h5-8,10-11,19-20H,3-4,9H2,1-2H3,(H2,18,24,25)
InChIKeyKVPKUKIEDKRWOH-UHFFFAOYSA-N
XLogP2.26
TPSA170.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(butylamino)-3-[(4-tert-butylphenyl)sulfonylamino]benzenesulfonamide
CID 55487998
4-(butylamino)-3-[(3-methylphenyl)sulfonylamino]benzenesulfonamide
CID 47784526
methyl 3-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]thiophene-2-carboxylate
CID 55488459
dimethyl 2-[[2-(butylamino)-5-sulfamoylphenyl]sulfamoyl]benzene-1,4-dicarboxylate
CID 55488153
N-(4-fluoro-2-methylphenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 4815997
5-bromo-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzoic acid
CID 21065061
2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide
CID 30868360
N-(2-chlorophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 3964142
N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 60895774
4-methoxy-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide
CID 4801341
N,N-diethyl-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]-4,5-dimethylbenzenesulfonamide
CID 24580921
N-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 121315036

Frequently Asked Questions

What is the IUPAC name of 4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide?
The IUPAC name of 4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide (CID 55488154) is 4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide.
What is the SMILES notation for 4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide?
The canonical SMILES for 4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide is CCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide?
The InChIKey is KVPKUKIEDKRWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O7S2/c1-3-4-9-19-14-7-5-12(29(18,24)25)10-15(14)20-30(26,27)13-6-8-17(28-2)16(11-13)21(22)23/h5-8,10-11,19-20H,3-4,9H2,1-2H3,(H2,18,24,25).
What are the key properties of 4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide?
4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide has a molecular weight of 458.52 g/mol, XLogP of 2.26, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide is sourced from PubChem (CID 55488154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).