N-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide

C12H15N3O3S — CID 112684952

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCc1nc2ccccc2[nH]1)S(C)(=O)=O
InChIInChI=1S/C12H15N3O3S/c1-8(19(2,17)18)12(16)13-7-11-14-9-5-3-4-6-10(9)15-11/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyROPXRNZNDASWIY-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.61
Rot. Bonds4

About N-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide

N-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide (PubChem CID 112684952) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide
PubChem CID112684952
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide
SMILESCC(C(=O)NCc1nc2ccccc2[nH]1)S(C)(=O)=O
InChIInChI=1S/C12H15N3O3S/c1-8(19(2,17)18)12(16)13-7-11-14-9-5-3-4-6-10(9)15-11/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyROPXRNZNDASWIY-UHFFFAOYSA-N
XLogP0.61
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-benzimidazol-2-ylmethyl)-3-propylurea
CID 47120671
2-methylpropyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 113220506
2-[2-(1H-benzimidazol-2-yl)ethylsulfonyl]propanoic acid
CID 82337261
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
(2R)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 119835125
(E)-N-(1H-benzimidazol-2-ylmethyl)but-2-enamide
CID 71627908
N-(1H-benzimidazol-2-ylmethyl)-2-sulfanylacetamide
CID 58957158
ethyl N-(1H-benzimidazol-2-ylmethyl)carbamate
CID 18590006
3-(1H-benzimidazol-2-ylmethyl)-1,1-diethylurea
CID 113223965
(2S)-N-(1H-benzimidazol-2-ylmethyl)-3-(2,4-dichlorophenyl)-2-methylpropanamide
CID 130467580
N-(1H-benzimidazol-2-ylmethyl)propan-2-amine;dihydrochloride
CID 56773634
tert-butyl N-[1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 67747066

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide (CID 112684952) is N-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide is CC(C(=O)NCc1nc2ccccc2[nH]1)S(C)(=O)=O.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide?
The InChIKey is ROPXRNZNDASWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-8(19(2,17)18)12(16)13-7-11-14-9-5-3-4-6-10(9)15-11/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide?
N-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide has a molecular weight of 281.34 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-methylsulfonylpropanamide is sourced from PubChem (CID 112684952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).