2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide

C16H20N4O6S2 — CID 30868360

IUPAC2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide
SMILESCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C16H20N4O6S2/c1-3-8-18-14-7-6-13(27(17,23)24)10-15(14)19-28(25,26)16-9-12(20(21)22)5-4-11(16)2/h4-7,9-10,18-19H,3,8H2,1-2H3,(H2,17,23,24)
InChIKeyRSVDZWPRGSQSOU-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.17
Rot. Bonds8

About 2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide

2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide (PubChem CID 30868360) has the molecular formula C16H20N4O6S2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide
PubChem CID30868360
Molecular FormulaC16H20N4O6S2
Molecular Weight428.49 g/mol
Exact Mass428.08
IUPAC Name2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide
SMILESCCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C16H20N4O6S2/c1-3-8-18-14-7-6-13(27(17,23)24)10-15(14)19-28(25,26)16-9-12(20(21)22)5-4-11(16)2/h4-7,9-10,18-19H,3,8H2,1-2H3,(H2,17,23,24)
InChIKeyRSVDZWPRGSQSOU-UHFFFAOYSA-N
XLogP2.17
TPSA161.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

N-(2,5-dimethylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7573611
N-(4-chloro-2-methylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 21368314
N-(2-aminophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 43605579
2-[(2-methyl-5-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 40690037
N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62148960
3-[(3-cyanophenyl)sulfonylamino]-4-(propylamino)benzenesulfonamide
CID 30766179
N-(2-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2944627
N-(2-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7107842
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
4-(butylamino)-3-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 55488154
3,4-dimethyl-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 22774279
N-(4-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2920673

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide?
The IUPAC name of 2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide (CID 30868360) is 2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide is CCCNc1ccc(S(N)(=O)=O)cc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide?
The InChIKey is RSVDZWPRGSQSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6S2/c1-3-8-18-14-7-6-13(27(17,23)24)10-15(14)19-28(25,26)16-9-12(20(21)22)5-4-11(16)2/h4-7,9-10,18-19H,3,8H2,1-2H3,(H2,17,23,24).
What are the key properties of 2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide?
2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide has a molecular weight of 428.49 g/mol, XLogP of 2.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-nitro-N-[2-(propylamino)-5-sulfamoylphenyl]benzenesulfonamide is sourced from PubChem (CID 30868360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).