3-methylsulfonyl-1-(1-propylbenzimidazol-2-yl)butan-2-one

C15H20N2O3S — CID 115781898

IUPAC3-methylsulfonyl-1-(1-propylbenzimidazol-2-yl)butan-2-one
SMILESCCCn1c(CC(=O)C(C)S(C)(=O)=O)nc2ccccc21
InChIInChI=1S/C15H20N2O3S/c1-4-9-17-13-8-6-5-7-12(13)16-15(17)10-14(18)11(2)21(3,19)20/h5-8,11H,4,9-10H2,1-3H3
InChIKeyAVGGCMWHRYMMIW-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.99
Rot. Bonds6

About 3-methylsulfonyl-1-(1-propylbenzimidazol-2-yl)butan-2-one

3-methylsulfonyl-1-(1-propylbenzimidazol-2-yl)butan-2-one (PubChem CID 115781898) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 3-methylsulfonyl-1-(1-propylbenzimidazol-2-yl)butan-2-one.

Molecular Properties

Compound Name3-methylsulfonyl-1-(1-propylbenzimidazol-2-yl)butan-2-one
PubChem CID115781898
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name3-methylsulfonyl-1-(1-propylbenzimidazol-2-yl)butan-2-one
SMILESCCCn1c(CC(=O)C(C)S(C)(=O)=O)nc2ccccc21
InChIInChI=1S/C15H20N2O3S/c1-4-9-17-13-8-6-5-7-12(13)16-15(17)10-14(18)11(2)21(3,19)20/h5-8,11H,4,9-10H2,1-3H3
InChIKeyAVGGCMWHRYMMIW-UHFFFAOYSA-N
XLogP1.99
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-(1-propylbenzimidazol-2-yl)hexan-2-one
CID 115781923
3-hydroxy-1-(1-propylbenzimidazol-2-yl)pentan-2-one
CID 103453160
5-amino-3-methyl-1-(1-propylbenzimidazol-2-yl)pentan-2-one
CID 116595070
4-amino-1-(1-propylbenzimidazol-2-yl)butan-2-one
CID 116550850
4,4-dimethyl-1-(1-propylbenzimidazol-2-yl)pentan-2-one
CID 79754432
2,2-dimethyl-3-(1-propylbenzimidazol-2-yl)propanoic acid
CID 79753577
1-propyl-2-[(1-propylbenzimidazol-2-yl)methyl]benzimidazole
CID 102471082
1-(1-ethylbenzimidazol-2-yl)-3-propylhexan-2-one
CID 115782747
2-(1-propylbenzimidazol-2-yl)-1-pyrimidin-5-ylethanone
CID 102923180
N-[2-[2-(1-propylbenzimidazol-2-yl)ethyl]phenyl]methanesulfonamide
CID 46379392
3-methyl-1-(2-propylbenzimidazol-1-yl)pentan-2-one
CID 112632250
6-amino-1-(1-propylbenzimidazol-2-yl)hexan-2-one
CID 116572144

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-(1-propylbenzimidazol-2-yl)butan-2-one?
The IUPAC name of 3-methylsulfonyl-1-(1-propylbenzimidazol-2-yl)butan-2-one (CID 115781898) is 3-methylsulfonyl-1-(1-propylbenzimidazol-2-yl)butan-2-one.
What is the SMILES notation for 3-methylsulfonyl-1-(1-propylbenzimidazol-2-yl)butan-2-one?
The canonical SMILES for 3-methylsulfonyl-1-(1-propylbenzimidazol-2-yl)butan-2-one is CCCn1c(CC(=O)C(C)S(C)(=O)=O)nc2ccccc21.
What is the InChIKey of 3-methylsulfonyl-1-(1-propylbenzimidazol-2-yl)butan-2-one?
The InChIKey is AVGGCMWHRYMMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-4-9-17-13-8-6-5-7-12(13)16-15(17)10-14(18)11(2)21(3,19)20/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of 3-methylsulfonyl-1-(1-propylbenzimidazol-2-yl)butan-2-one?
3-methylsulfonyl-1-(1-propylbenzimidazol-2-yl)butan-2-one has a molecular weight of 308.40 g/mol, XLogP of 1.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-(1-propylbenzimidazol-2-yl)butan-2-one is sourced from PubChem (CID 115781898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).