N-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide

C19H20N4O7S — CID 19259612

IUPACN-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCOc1ccc(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O7S/c1-20(11-17(24)12-5-8-18(30-4)16(9-12)23(26)27)31(28,29)13-6-7-14-15(10-13)22(3)19(25)21(14)2/h5-10H,11H2,1-4H3
InChIKeyKCZUNPGTOVEVQC-UHFFFAOYSA-N
MW448.46 g/mol
LogP1.30
Rot. Bonds7

About N-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide

N-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide (PubChem CID 19259612) has the molecular formula C19H20N4O7S and a molecular weight of 448.46 g/mol. Its IUPAC name is N-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide
PubChem CID19259612
Molecular FormulaC19H20N4O7S
Molecular Weight448.46 g/mol
Exact Mass448.11
IUPAC NameN-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide
SMILESCOc1ccc(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O7S/c1-20(11-17(24)12-5-8-18(30-4)16(9-12)23(26)27)31(28,29)13-6-7-14-15(10-13)22(3)19(25)21(14)2/h5-10H,11H2,1-4H3
InChIKeyKCZUNPGTOVEVQC-UHFFFAOYSA-N
XLogP1.30
TPSA133.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-chloro-2-methoxyphenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide
CID 19259603
N-[2-(3-fluoro-4-phenylmethoxyphenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide
CID 19259607
3-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,N-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 19259684
4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967593
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 62333715
N-ethyl-N-[2-(3-methoxyphenyl)-2-oxoethyl]-1,3-dimethyl-2-oxobenzimidazole-5-sulfonamide
CID 19259620
N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 106441904
N-[4-[butyl(methyl)sulfamoyl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7948730
1-(4-methoxy-3-nitrophenyl)-2-(4-methylphenyl)sulfonylethanone
CID 974038
5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 752226

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide?
The IUPAC name of N-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide (CID 19259612) is N-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide.
What is the SMILES notation for N-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide?
The canonical SMILES for N-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide is COc1ccc(C(=O)CN(C)S(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide?
The InChIKey is KCZUNPGTOVEVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O7S/c1-20(11-17(24)12-5-8-18(30-4)16(9-12)23(26)27)31(28,29)13-6-7-14-15(10-13)22(3)19(25)21(14)2/h5-10H,11H2,1-4H3.
What are the key properties of N-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide?
N-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide has a molecular weight of 448.46 g/mol, XLogP of 1.30, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxy-3-nitrophenyl)-2-oxoethyl]-N,1,3-trimethyl-2-oxobenzimidazole-5-sulfonamide is sourced from PubChem (CID 19259612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).