N-[2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-phenylpropanamide

C26H25ClN4O3S — CID 10279108

IUPACN-[2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ccc2nc(C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C26H25ClN4O3S/c27-19-9-12-21(13-10-19)35(33,34)31-16-4-7-24(31)26-29-22-14-11-20(17-23(22)30-26)28-25(32)15-8-18-5-2-1-3-6-18/h1-3,5-6,9-14,17,24H,4,7-8,15-16H2,(H,28,32)(H,29,30)
InChIKeyVRUVJCVEQDAETP-UHFFFAOYSA-N
MW509.03 g/mol
LogP5.31
Rot. Bonds7

About N-[2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-phenylpropanamide

N-[2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-phenylpropanamide (PubChem CID 10279108) has the molecular formula C26H25ClN4O3S and a molecular weight of 509.03 g/mol. Its IUPAC name is N-[2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-phenylpropanamide
PubChem CID10279108
Molecular FormulaC26H25ClN4O3S
Molecular Weight509.03 g/mol
Exact Mass508.13
IUPAC NameN-[2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)Nc1ccc2nc(C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1
InChIInChI=1S/C26H25ClN4O3S/c27-19-9-12-21(13-10-19)35(33,34)31-16-4-7-24(31)26-29-22-14-11-20(17-23(22)30-26)28-25(32)15-8-18-5-2-1-3-6-18/h1-3,5-6,9-14,17,24H,4,7-8,15-16H2,(H,28,32)(H,29,30)
InChIKeyVRUVJCVEQDAETP-UHFFFAOYSA-N
XLogP5.31
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.03
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-phenylpropanamide?
The IUPAC name of N-[2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-phenylpropanamide (CID 10279108) is N-[2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-phenylpropanamide?
The canonical SMILES for N-[2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-phenylpropanamide is O=C(CCc1ccccc1)Nc1ccc2nc(C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1.
What is the InChIKey of N-[2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-phenylpropanamide?
The InChIKey is VRUVJCVEQDAETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3S/c27-19-9-12-21(13-10-19)35(33,34)31-16-4-7-24(31)26-29-22-14-11-20(17-23(22)30-26)28-25(32)15-8-18-5-2-1-3-6-18/h1-3,5-6,9-14,17,24H,4,7-8,15-16H2,(H,28,32)(H,29,30).
What are the key properties of N-[2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-phenylpropanamide?
N-[2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-phenylpropanamide has a molecular weight of 509.03 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3H-benzimidazol-5-yl]-3-phenylpropanamide is sourced from PubChem (CID 10279108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).