N-[2-tert-butyl-2-(hydroxymethyl)cyclopropyl]-4-methyl-3-(2-methylsulfonylethyl)-2-oxobenzimidazole-1-carboxamide

C20H29N3O5S — CID 143641883

IUPACN-[2-tert-butyl-2-(hydroxymethyl)cyclopropyl]-4-methyl-3-(2-methylsulfonylethyl)-2-oxobenzimidazole-1-carboxamide
SMILESCc1cccc2c1n(CCS(C)(=O)=O)c(=O)n2C(=O)NC1CC1(CO)C(C)(C)C
InChIInChI=1S/C20H29N3O5S/c1-13-7-6-8-14-16(13)22(9-10-29(5,27)28)18(26)23(14)17(25)21-15-11-20(15,12-24)19(2,3)4/h6-8,15,24H,9-12H2,1-5H3,(H,21,25)
InChIKeyIRGCUWLFRRUKPL-UHFFFAOYSA-N
MW423.54 g/mol
LogP1.51
Rot. Bonds5

About N-[2-tert-butyl-2-(hydroxymethyl)cyclopropyl]-4-methyl-3-(2-methylsulfonylethyl)-2-oxobenzimidazole-1-carboxamide

N-[2-tert-butyl-2-(hydroxymethyl)cyclopropyl]-4-methyl-3-(2-methylsulfonylethyl)-2-oxobenzimidazole-1-carboxamide (PubChem CID 143641883) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[2-tert-butyl-2-(hydroxymethyl)cyclopropyl]-4-methyl-3-(2-methylsulfonylethyl)-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

Compound NameN-[2-tert-butyl-2-(hydroxymethyl)cyclopropyl]-4-methyl-3-(2-methylsulfonylethyl)-2-oxobenzimidazole-1-carboxamide
PubChem CID143641883
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC NameN-[2-tert-butyl-2-(hydroxymethyl)cyclopropyl]-4-methyl-3-(2-methylsulfonylethyl)-2-oxobenzimidazole-1-carboxamide
SMILESCc1cccc2c1n(CCS(C)(=O)=O)c(=O)n2C(=O)NC1CC1(CO)C(C)(C)C
InChIInChI=1S/C20H29N3O5S/c1-13-7-6-8-14-16(13)22(9-10-29(5,27)28)18(26)23(14)17(25)21-15-11-20(15,12-24)19(2,3)4/h6-8,15,24H,9-12H2,1-5H3,(H,21,25)
InChIKeyIRGCUWLFRRUKPL-UHFFFAOYSA-N
XLogP1.51
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-2-(hydroxymethyl)cyclopropyl]-4-methyl-3-(2-methylsulfonylethyl)-2-oxobenzimidazole-1-carboxamide?
The IUPAC name of N-[2-tert-butyl-2-(hydroxymethyl)cyclopropyl]-4-methyl-3-(2-methylsulfonylethyl)-2-oxobenzimidazole-1-carboxamide (CID 143641883) is N-[2-tert-butyl-2-(hydroxymethyl)cyclopropyl]-4-methyl-3-(2-methylsulfonylethyl)-2-oxobenzimidazole-1-carboxamide.
What is the SMILES notation for N-[2-tert-butyl-2-(hydroxymethyl)cyclopropyl]-4-methyl-3-(2-methylsulfonylethyl)-2-oxobenzimidazole-1-carboxamide?
The canonical SMILES for N-[2-tert-butyl-2-(hydroxymethyl)cyclopropyl]-4-methyl-3-(2-methylsulfonylethyl)-2-oxobenzimidazole-1-carboxamide is Cc1cccc2c1n(CCS(C)(=O)=O)c(=O)n2C(=O)NC1CC1(CO)C(C)(C)C.
What is the InChIKey of N-[2-tert-butyl-2-(hydroxymethyl)cyclopropyl]-4-methyl-3-(2-methylsulfonylethyl)-2-oxobenzimidazole-1-carboxamide?
The InChIKey is IRGCUWLFRRUKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-13-7-6-8-14-16(13)22(9-10-29(5,27)28)18(26)23(14)17(25)21-15-11-20(15,12-24)19(2,3)4/h6-8,15,24H,9-12H2,1-5H3,(H,21,25).
What are the key properties of N-[2-tert-butyl-2-(hydroxymethyl)cyclopropyl]-4-methyl-3-(2-methylsulfonylethyl)-2-oxobenzimidazole-1-carboxamide?
N-[2-tert-butyl-2-(hydroxymethyl)cyclopropyl]-4-methyl-3-(2-methylsulfonylethyl)-2-oxobenzimidazole-1-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-2-(hydroxymethyl)cyclopropyl]-4-methyl-3-(2-methylsulfonylethyl)-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 143641883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).