2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-ethylamino]-N-(3-nitrophenyl)acetamide

C19H21N5O6S — CID 19259510

IUPAC2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-ethylamino]-N-(3-nitrophenyl)acetamide
SMILESCCN(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C19H21N5O6S/c1-4-23(12-18(25)20-13-6-5-7-14(10-13)24(27)28)31(29,30)15-8-9-16-17(11-15)22(3)19(26)21(16)2/h5-11H,4,12H2,1-3H3,(H,20,25)
InChIKeyNUPSKDRRCGEOSO-UHFFFAOYSA-N
MW447.47 g/mol
LogP1.43
Rot. Bonds7

About 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-ethylamino]-N-(3-nitrophenyl)acetamide

2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-ethylamino]-N-(3-nitrophenyl)acetamide (PubChem CID 19259510) has the molecular formula C19H21N5O6S and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-ethylamino]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-ethylamino]-N-(3-nitrophenyl)acetamide
PubChem CID19259510
Molecular FormulaC19H21N5O6S
Molecular Weight447.47 g/mol
Exact Mass447.12
IUPAC Name2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-ethylamino]-N-(3-nitrophenyl)acetamide
SMILESCCN(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C19H21N5O6S/c1-4-23(12-18(25)20-13-6-5-7-14(10-13)24(27)28)31(29,30)15-8-9-16-17(11-15)22(3)19(26)21(16)2/h5-11H,4,12H2,1-3H3,(H,20,25)
InChIKeyNUPSKDRRCGEOSO-UHFFFAOYSA-N
XLogP1.43
TPSA136.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-ethylamino]-N-(4-methylphenyl)acetamide
CID 19259500
2-[ethyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-(3-nitrophenyl)acetamide
CID 92645499
2-[ethylsulfonyl(methyl)amino]-N-(3-nitrophenyl)acetamide
CID 99818120
N-ethyl-N-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 19259620
N-ethyl-N-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 19259616
2-[3-(diethylsulfamoyl)-4-methylanilino]-N-(3-nitrophenyl)acetamide
CID 9100299
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-(3-fluorophenyl)acetamide
CID 45372456
2-[benzenesulfonyl(ethyl)amino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 2231731
N-[3-[3-(diethylsulfamoyl)anilino]-3-oxopropyl]-4-nitrobenzamide
CID 4850051
2-[methyl-(3-nitrophenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 26217725
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 45372341
N-(3-bromophenyl)-2-[ethyl(naphthalen-2-ylsulfonyl)amino]acetamide
CID 2234331

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-ethylamino]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-ethylamino]-N-(3-nitrophenyl)acetamide (CID 19259510) is 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-ethylamino]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-ethylamino]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-ethylamino]-N-(3-nitrophenyl)acetamide is CCN(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-ethylamino]-N-(3-nitrophenyl)acetamide?
The InChIKey is NUPSKDRRCGEOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6S/c1-4-23(12-18(25)20-13-6-5-7-14(10-13)24(27)28)31(29,30)15-8-9-16-17(11-15)22(3)19(26)21(16)2/h5-11H,4,12H2,1-3H3,(H,20,25).
What are the key properties of 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-ethylamino]-N-(3-nitrophenyl)acetamide?
2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-ethylamino]-N-(3-nitrophenyl)acetamide has a molecular weight of 447.47 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-ethylamino]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 19259510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).