2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide

C17H19N5O4S — CID 78782208

IUPAC2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide
SMILESCc1nc2ccccc2n1CCCNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C17H19N5O4S/c1-12-20-14-5-2-3-6-16(14)21(12)10-4-9-19-15-8-7-13(22(23)24)11-17(15)27(18,25)26/h2-3,5-8,11,19H,4,9-10H2,1H3,(H2,18,25,26)
InChIKeyRXVQKRGLDFHDRN-UHFFFAOYSA-N
MW389.44 g/mol
LogP2.40
Rot. Bonds7

About 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide

2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide (PubChem CID 78782208) has the molecular formula C17H19N5O4S and a molecular weight of 389.44 g/mol. Its IUPAC name is 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide
PubChem CID78782208
Molecular FormulaC17H19N5O4S
Molecular Weight389.44 g/mol
Exact Mass389.12
IUPAC Name2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide
SMILESCc1nc2ccccc2n1CCCNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C17H19N5O4S/c1-12-20-14-5-2-3-6-16(14)21(12)10-4-9-19-15-8-7-13(22(23)24)11-17(15)27(18,25)26/h2-3,5-8,11,19H,4,9-10H2,1H3,(H2,18,25,26)
InChIKeyRXVQKRGLDFHDRN-UHFFFAOYSA-N
XLogP2.40
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide
CID 78814690
N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
CID 51277941
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111352350
N-[2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24554264
6-(4-nitro-2-sulfamoylanilino)hexanoic acid
CID 44586646
2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole
CID 78906418
N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-fluoro-4-nitroaniline
CID 133277357
1-(3-ethylsulfonylpropyl)-2-methylbenzimidazole
CID 79762327
2-methyl-1-(3-methylsulfonylpropyl)benzimidazole
CID 79760730
1-(3-methoxypropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111841999
1-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine
CID 111351650
6-chloro-4-N-[3-(2-methylbenzimidazol-1-yl)propyl]pyrimidine-2,4-diamine
CID 134001512

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide (CID 78782208) is 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide is Cc1nc2ccccc2n1CCCNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide?
The InChIKey is RXVQKRGLDFHDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O4S/c1-12-20-14-5-2-3-6-16(14)21(12)10-4-9-19-15-8-7-13(22(23)24)11-17(15)27(18,25)26/h2-3,5-8,11,19H,4,9-10H2,1H3,(H2,18,25,26).
What are the key properties of 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide?
2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide has a molecular weight of 389.44 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 78782208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).