2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide

C16H17N5O4S — CID 78814690

IUPAC2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide
SMILESCc1nc2ccccc2n1CCNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C16H17N5O4S/c1-11-19-13-4-2-3-5-15(13)20(11)9-8-18-14-7-6-12(21(22)23)10-16(14)26(17,24)25/h2-7,10,18H,8-9H2,1H3,(H2,17,24,25)
InChIKeyIAVBQGLVPQGWHT-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.01
Rot. Bonds6

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

2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide (PubChem CID 78814690) has the molecular formula C16H17N5O4S and a molecular weight of 375.41 g/mol. Its IUPAC name is 2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide
PubChem CID78814690
Molecular FormulaC16H17N5O4S
Molecular Weight375.41 g/mol
Exact Mass375.10
IUPAC Name2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide
SMILESCc1nc2ccccc2n1CCNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O
InChIInChI=1S/C16H17N5O4S/c1-11-19-13-4-2-3-5-15(13)20(11)9-8-18-14-7-6-12(21(22)23)10-16(14)26(17,24)25/h2-7,10,18H,8-9H2,1H3,(H2,17,24,25)
InChIKeyIAVBQGLVPQGWHT-UHFFFAOYSA-N
XLogP2.01
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
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

2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide
CID 78782208
N-[2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 24554264
N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
CID 51277941
methyl 5-(diethylsulfamoyl)-2-[2-(2-methylbenzimidazol-1-yl)ethylamino]benzoate
CID 25333479
2-methyl-1-[(3-nitrophenyl)methyl]benzimidazole
CID 78906418
4-(2-methoxyethylamino)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-nitrobenzamide
CID 24516350
N-[2-(1-ethylbenzimidazol-2-yl)ethyl]-2-fluoro-4-nitroaniline
CID 133277357
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 40716543
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111352350
5-nitro-2-(2-thiophen-2-ylethylamino)benzenesulfonamide
CID 71944701
2-(2-methylbenzimidazol-1-yl)-N-(4-nitrophenyl)acetamide
CID 7755868
2-methyl-N-[(S)-(1-methylbenzimidazol-2-yl)-phenylmethyl]-5-nitrobenzenesulfonamide
CID 52909030

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide (CID 78814690) is 2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide is Cc1nc2ccccc2n1CCNc1ccc([N+](=O)[O-])cc1S(N)(=O)=O.
What is the InChIKey of 2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide?
The InChIKey is IAVBQGLVPQGWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O4S/c1-11-19-13-4-2-3-5-15(13)20(11)9-8-18-14-7-6-12(21(22)23)10-16(14)26(17,24)25/h2-7,10,18H,8-9H2,1H3,(H2,17,24,25).
What are the key properties of 2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide?
2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide has a molecular weight of 375.41 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 78814690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).