2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide

C27H26N4O5S — CID 101459729

IUPAC2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
SMILESCCN(CC)c1ccc2cc(-c3nc4ccc(S(=O)(=O)Nc5ccc(OC)cc5)cc4[nH]3)c(=O)oc2c1
InChIInChI=1S/C27H26N4O5S/c1-4-31(5-2)19-9-6-17-14-22(27(32)36-25(17)15-19)26-28-23-13-12-21(16-24(23)29-26)37(33,34)30-18-7-10-20(35-3)11-8-18/h6-16,30H,4-5H2,1-3H3,(H,28,29)
InChIKeyOIIZKUONNIQLPT-UHFFFAOYSA-N
MW518.60 g/mol
LogP4.99
Rot. Bonds8

About 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide

2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide (PubChem CID 101459729) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
PubChem CID101459729
Molecular FormulaC27H26N4O5S
Molecular Weight518.60 g/mol
Exact Mass518.16
IUPAC Name2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide
SMILESCCN(CC)c1ccc2cc(-c3nc4ccc(S(=O)(=O)Nc5ccc(OC)cc5)cc4[nH]3)c(=O)oc2c1
InChIInChI=1S/C27H26N4O5S/c1-4-31(5-2)19-9-6-17-14-22(27(32)36-25(17)15-19)26-28-23-13-12-21(16-24(23)29-26)37(33,34)30-18-7-10-20(35-3)11-8-18/h6-16,30H,4-5H2,1-3H3,(H,28,29)
InChIKeyOIIZKUONNIQLPT-UHFFFAOYSA-N
XLogP4.99
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[7-(diethylamino)-2-oxochromen-3-yl]-3H-benzimidazole-5-sulfonic acid
CID 137458930
sodium 2-[7-(diethylamino)-2-oxochromen-3-yl]-4-oxo-3H-quinazoline-6-sulfonate
CID 135777631
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(1-methylbenzimidazol-2-yl)chromen-2-one
CID 146405991
2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(3-methoxypropyl)-1,3-benzothiazole-6-sulfonamide
CID 15538581
3-(1H-benzimidazol-2-yl)-7-[bis(prop-2-enyl)amino]chromen-2-one
CID 88718489
3-(1H-benzimidazol-2-yl)-7-[di(propan-2-yl)amino]chromen-2-one
CID 142605433
7-(diethylamino)-3-[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]chromen-2-one
CID 23987338
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid
CID 161382683
7-(diethylamino)-3-pyridin-1-ium-4-ylchromen-2-one;ethane
CID 142382157
2-cyclopenta-1,4-dien-1-yl-N-(4-ethylphenyl)-3H-benzimidazole-5-sulfonamide
CID 70573499
N-[2-[[3-(1H-benzimidazol-2-yl)-2-oxochromen-7-yl]amino]ethyl]-5-(dimethylamino)naphthalene-1-sulfonamide
CID 71655102
N-[4-(cyclopentylsulfamoyl)phenyl]-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 1152121

Frequently Asked Questions

What is the IUPAC name of 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide?
The IUPAC name of 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide (CID 101459729) is 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide?
The canonical SMILES for 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide is CCN(CC)c1ccc2cc(-c3nc4ccc(S(=O)(=O)Nc5ccc(OC)cc5)cc4[nH]3)c(=O)oc2c1.
What is the InChIKey of 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide?
The InChIKey is OIIZKUONNIQLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-4-31(5-2)19-9-6-17-14-22(27(32)36-25(17)15-19)26-28-23-13-12-21(16-24(23)29-26)37(33,34)30-18-7-10-20(35-3)11-8-18/h6-16,30H,4-5H2,1-3H3,(H,28,29).
What are the key properties of 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide?
2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide has a molecular weight of 518.60 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(diethylamino)-2-oxochromen-3-yl]-N-(4-methoxyphenyl)-3H-benzimidazole-5-sulfonamide is sourced from PubChem (CID 101459729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).