(3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide

C21H30N4O3S — CID 46852208

IUPAC(3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide
SMILESCC(C)(C)Cc1nc2cc(S(=O)(=O)[C@H]3CCN(C(N)=O)C3)ccc2n1CC1CC1
InChIInChI=1S/C21H30N4O3S/c1-21(2,3)11-19-23-17-10-15(6-7-18(17)25(19)12-14-4-5-14)29(27,28)16-8-9-24(13-16)20(22)26/h6-7,10,14,16H,4-5,8-9,11-13H2,1-3H3,(H2,22,26)/t16-/m0/s1
InChIKeyRHCFOXSSBJBUNV-INIZCTEOSA-N
MW418.56 g/mol
LogP2.96
Rot. Bonds5

About (3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide

(3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide (PubChem CID 46852208) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is (3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide
PubChem CID46852208
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name(3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide
SMILESCC(C)(C)Cc1nc2cc(S(=O)(=O)[C@H]3CCN(C(N)=O)C3)ccc2n1CC1CC1
InChIInChI=1S/C21H30N4O3S/c1-21(2,3)11-19-23-17-10-15(6-7-18(17)25(19)12-14-4-5-14)29(27,28)16-8-9-24(13-16)20(22)26/h6-7,10,14,16H,4-5,8-9,11-13H2,1-3H3,(H2,22,26)/t16-/m0/s1
InChIKeyRHCFOXSSBJBUNV-INIZCTEOSA-N
XLogP2.96
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide (CID 46852208) is (3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide is CC(C)(C)Cc1nc2cc(S(=O)(=O)[C@H]3CCN(C(N)=O)C3)ccc2n1CC1CC1.
What is the InChIKey of (3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide?
The InChIKey is RHCFOXSSBJBUNV-INIZCTEOSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-21(2,3)11-19-23-17-10-15(6-7-18(17)25(19)12-14-4-5-14)29(27,28)16-8-9-24(13-16)20(22)26/h6-7,10,14,16H,4-5,8-9,11-13H2,1-3H3,(H2,22,26)/t16-/m0/s1.
What are the key properties of (3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide?
(3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide has a molecular weight of 418.56 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide is sourced from PubChem (CID 46852208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).