2-methylsulfonyl-N-pentan-3-ylbenzamide

C13H19NO3S — CID 16625808

IUPAC2-methylsulfonyl-N-pentan-3-ylbenzamide
SMILESCCC(CC)NC(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H19NO3S/c1-4-10(5-2)14-13(15)11-8-6-7-9-12(11)18(3,16)17/h6-10H,4-5H2,1-3H3,(H,14,15)
InChIKeyVRMSPRSDZJWAOF-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.01
Rot. Bonds5

About 2-methylsulfonyl-N-pentan-3-ylbenzamide

2-methylsulfonyl-N-pentan-3-ylbenzamide (PubChem CID 16625808) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-methylsulfonyl-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name2-methylsulfonyl-N-pentan-3-ylbenzamide
PubChem CID16625808
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-methylsulfonyl-N-pentan-3-ylbenzamide
SMILESCCC(CC)NC(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C13H19NO3S/c1-4-10(5-2)14-13(15)11-8-6-7-9-12(11)18(3,16)17/h6-10H,4-5H2,1-3H3,(H,14,15)
InChIKeyVRMSPRSDZJWAOF-UHFFFAOYSA-N
XLogP2.01
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-aminohexan-2-yl)-2-methylsulfonylbenzamide
CID 119665949
2-ethylsulfonyl-N-(1-hydroxybutan-2-yl)benzamide
CID 43393208
3-[(2-methylsulfonylbenzoyl)amino]-3-phenylpropanoic acid
CID 45461472
N-hydroxy-2-methylsulfonylbenzamide
CID 20613410
(2R)-4-methyl-2-[(2-methylsulfonylbenzoyl)amino]pentanoic acid
CID 41119776
2-amino-N-pentan-3-ylbenzamide;hydrochloride
CID 119943648
N-pentan-3-yl-2-propylsulfanylbenzamide
CID 17310486
N-hexan-3-yl-2-hydroxybenzamide
CID 62046226
N-pentan-3-yl-2-phenoxybenzamide
CID 884731
N-pentan-3-yl-2-propan-2-ylsulfanylbenzamide
CID 17224632
N-butan-2-yl-2-propylsulfonylbenzamide
CID 17224858
N-(2-amino-2-ethylbutyl)-2-methylsulfonylbenzamide
CID 119640864

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-pentan-3-ylbenzamide?
The IUPAC name of 2-methylsulfonyl-N-pentan-3-ylbenzamide (CID 16625808) is 2-methylsulfonyl-N-pentan-3-ylbenzamide.
What is the SMILES notation for 2-methylsulfonyl-N-pentan-3-ylbenzamide?
The canonical SMILES for 2-methylsulfonyl-N-pentan-3-ylbenzamide is CCC(CC)NC(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-N-pentan-3-ylbenzamide?
The InChIKey is VRMSPRSDZJWAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-4-10(5-2)14-13(15)11-8-6-7-9-12(11)18(3,16)17/h6-10H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 2-methylsulfonyl-N-pentan-3-ylbenzamide?
2-methylsulfonyl-N-pentan-3-ylbenzamide has a molecular weight of 269.37 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-pentan-3-ylbenzamide is sourced from PubChem (CID 16625808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).