N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide

C20H21BrN4O4S — CID 155569163

IUPACN-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
SMILESC[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3c(=O)[nH]c4ccccc43)ccc2Br)C1
InChIInChI=1S/C20H21BrN4O4S/c1-13-8-9-24(11-13)30(28,29)18-10-14(6-7-15(18)21)22-19(26)12-25-17-5-3-2-4-16(17)23-20(25)27/h2-7,10,13H,8-9,11-12H2,1H3,(H,22,26)(H,23,27)/t13-/m0/s1
InChIKeyMVTODODSQINPLL-ZDUSSCGKSA-N
MW493.38 g/mol
LogP2.76
Rot. Bonds5

About N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide

N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide (PubChem CID 155569163) has the molecular formula C20H21BrN4O4S and a molecular weight of 493.38 g/mol. Its IUPAC name is N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
PubChem CID155569163
Molecular FormulaC20H21BrN4O4S
Molecular Weight493.38 g/mol
Exact Mass492.05
IUPAC NameN-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide
SMILESC[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3c(=O)[nH]c4ccccc43)ccc2Br)C1
InChIInChI=1S/C20H21BrN4O4S/c1-13-8-9-24(11-13)30(28,29)18-10-14(6-7-15(18)21)22-19(26)12-25-17-5-3-2-4-16(17)23-20(25)27/h2-7,10,13H,8-9,11-12H2,1H3,(H,22,26)(H,23,27)/t13-/m0/s1
InChIKeyMVTODODSQINPLL-ZDUSSCGKSA-N
XLogP2.76
TPSA104.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.38
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide?
The IUPAC name of N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide (CID 155569163) is N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide?
The canonical SMILES for N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide is C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3c(=O)[nH]c4ccccc43)ccc2Br)C1.
What is the InChIKey of N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide?
The InChIKey is MVTODODSQINPLL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21BrN4O4S/c1-13-8-9-24(11-13)30(28,29)18-10-14(6-7-15(18)21)22-19(26)12-25-17-5-3-2-4-16(17)23-20(25)27/h2-7,10,13H,8-9,11-12H2,1H3,(H,22,26)(H,23,27)/t13-/m0/s1.
What are the key properties of N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide?
N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide has a molecular weight of 493.38 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylphenyl]-2-(2-oxo-3H-benzimidazol-1-yl)acetamide is sourced from PubChem (CID 155569163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).