3-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide

C15H22ClNO3S — CID 4142943

IUPAC3-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)CCS(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C15H22ClNO3S/c1-12(2)6-8-17-15(18)7-9-21(19,20)11-13-4-3-5-14(16)10-13/h3-5,10,12H,6-9,11H2,1-2H3,(H,17,18)
InChIKeyVEXAZYQUAXNVQF-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.81
Rot. Bonds8

About 3-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide

3-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide (PubChem CID 4142943) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide
PubChem CID4142943
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Name3-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)CCS(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C15H22ClNO3S/c1-12(2)6-8-17-15(18)7-9-21(19,20)11-13-4-3-5-14(16)10-13/h3-5,10,12H,6-9,11H2,1-2H3,(H,17,18)
InChIKeyVEXAZYQUAXNVQF-UHFFFAOYSA-N
XLogP2.81
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide?
The IUPAC name of 3-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide (CID 4142943) is 3-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 3-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide?
The canonical SMILES for 3-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)CCS(=O)(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide?
The InChIKey is VEXAZYQUAXNVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-12(2)6-8-17-15(18)7-9-21(19,20)11-13-4-3-5-14(16)10-13/h3-5,10,12H,6-9,11H2,1-2H3,(H,17,18).
What are the key properties of 3-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide?
3-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide has a molecular weight of 331.87 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylsulfonyl]-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 4142943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).