N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

C21H24N4O3S — CID 2952399

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H24N4O3S/c1-15-8-10-16(11-9-15)29(27,28)25-14-4-7-19(25)21(26)22-13-12-20-23-17-5-2-3-6-18(17)24-20/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,22,26)(H,23,24)
InChIKeyKRBVOKHWNAEOPU-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.38
Rot. Bonds6

About N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide

N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 2952399) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID2952399
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C21H24N4O3S/c1-15-8-10-16(11-9-15)29(27,28)25-14-4-7-19(25)21(26)22-13-12-20-23-17-5-2-3-6-18(17)24-20/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,22,26)(H,23,24)
InChIKeyKRBVOKHWNAEOPU-UHFFFAOYSA-N
XLogP2.38
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide (CID 2952399) is N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is KRBVOKHWNAEOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-15-8-10-16(11-9-15)29(27,28)25-14-4-7-19(25)21(26)22-13-12-20-23-17-5-2-3-6-18(17)24-20/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,22,26)(H,23,24).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 412.52 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 2952399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).