phenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate

C22H18N4O5S — CID 10003896

IUPACphenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate
SMILESNC(=O)c1cccc2[nH]c(CS(=O)(=O)c3ccc(NC(=O)Oc4ccccc4)cc3)nc12
InChIInChI=1S/C22H18N4O5S/c23-21(27)17-7-4-8-18-20(17)26-19(25-18)13-32(29,30)16-11-9-14(10-12-16)24-22(28)31-15-5-2-1-3-6-15/h1-12H,13H2,(H2,23,27)(H,24,28)(H,25,26)
InChIKeyOCDOJJKBROEEKR-UHFFFAOYSA-N
MW450.48 g/mol
LogP3.25
Rot. Bonds6

About phenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate

phenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate (PubChem CID 10003896) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is phenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate
PubChem CID10003896
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC Namephenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate
SMILESNC(=O)c1cccc2[nH]c(CS(=O)(=O)c3ccc(NC(=O)Oc4ccccc4)cc3)nc12
InChIInChI=1S/C22H18N4O5S/c23-21(27)17-7-4-8-18-20(17)26-19(25-18)13-32(29,30)16-11-9-14(10-12-16)24-22(28)31-15-5-2-1-3-6-15/h1-12H,13H2,(H2,23,27)(H,24,28)(H,25,26)
InChIKeyOCDOJJKBROEEKR-UHFFFAOYSA-N
XLogP3.25
TPSA144.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze phenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate 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-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3H-benzimidazole-5-carboxamide
CID 10112985
2-[4-(4-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide
CID 58961523
2-[4-(3-methoxyphenyl)sulfanylphenyl]-3H-benzimidazole-5-carboxamide
CID 58961525
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 172053211
N-(1H-benzimidazol-2-yl)-2-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 172469586
2-(2-ethoxyphenyl)-N-[3-(trifluoromethylsulfonyl)phenyl]-1H-benzimidazole-4-carboxamide
CID 56593295
N-(4-(1H-benzo[d]imidazol-2-yl)phenyl)-2-((4-methoxyphenyl)sulfonyl)acetamide
CID 18586167
N-(3-(1H-benzo[d]imidazol-2-yl)phenyl)-3-((4-methoxyphenyl)sulfonyl)propanamide
CID 18586261
N-(2-(1H-benzo[d]imidazol-2-yl)phenyl)-3-((4-methoxyphenyl)thio)propanamide
CID 18586308
methyl 2-[(4-carbamoyl-1H-benzimidazol-2-yl)sulfanyl]-2-(4-methoxyphenyl)acetate
CID 25109234
2-[Methoxycarbonyl(4-methoxyphenyl)-methylsulfanyl]-1h-benzimidazole-4-carboxylic acid amide
CID 129887785
1-[2-(2-ethoxyphenyl)-1H-benzimidazol-4-yl]-2-[3-(trifluoromethylsulfonyl)phenyl]ethanone
CID 158930990

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate?
The IUPAC name of phenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate (CID 10003896) is phenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate?
The canonical SMILES for phenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate is NC(=O)c1cccc2[nH]c(CS(=O)(=O)c3ccc(NC(=O)Oc4ccccc4)cc3)nc12.
What is the InChIKey of phenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate?
The InChIKey is OCDOJJKBROEEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O5S/c23-21(27)17-7-4-8-18-20(17)26-19(25-18)13-32(29,30)16-11-9-14(10-12-16)24-22(28)31-15-5-2-1-3-6-15/h1-12H,13H2,(H2,23,27)(H,24,28)(H,25,26).
What are the key properties of phenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate?
phenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate has a molecular weight of 450.48 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfonyl]phenyl]carbamate is sourced from PubChem (CID 10003896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).