N-[4-(2-chlorophenyl)butyl]-3-methylsulfonylpropanamide

C14H20ClNO3S — CID 110607257

IUPACN-[4-(2-chlorophenyl)butyl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)NCCCCc1ccccc1Cl
InChIInChI=1S/C14H20ClNO3S/c1-20(18,19)11-9-14(17)16-10-5-4-7-12-6-2-3-8-13(12)15/h2-3,6,8H,4-5,7,9-11H2,1H3,(H,16,17)
InChIKeyDVCACPXMOGGOAJ-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.21
Rot. Bonds8

About N-[4-(2-chlorophenyl)butyl]-3-methylsulfonylpropanamide

N-[4-(2-chlorophenyl)butyl]-3-methylsulfonylpropanamide (PubChem CID 110607257) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)butyl]-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)butyl]-3-methylsulfonylpropanamide
PubChem CID110607257
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC NameN-[4-(2-chlorophenyl)butyl]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)CCC(=O)NCCCCc1ccccc1Cl
InChIInChI=1S/C14H20ClNO3S/c1-20(18,19)11-9-14(17)16-10-5-4-7-12-6-2-3-8-13(12)15/h2-3,6,8H,4-5,7,9-11H2,1H3,(H,16,17)
InChIKeyDVCACPXMOGGOAJ-UHFFFAOYSA-N
XLogP2.21
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamidobutyl)-4-(2-chlorophenyl)butanamide
CID 110609861
4-(2-chlorophenyl)-N-(4-methoxybutyl)butanamide
CID 110610239
methyl 6-[3-(2-chlorophenyl)propanoylamino]hexanoate
CID 43404503
N-[4-(4-methylphenyl)butyl]-3-methylsulfonylpropanamide
CID 110627922
N-(3-aminopropyl)-3-(2-chlorophenyl)propanamide
CID 94687820
N-[3-(2-chlorophenyl)propyl]-3-(2,4-dichlorophenyl)propanamide
CID 100608161
4-(2-chlorophenyl)-N-(2-morpholin-4-ylsulfonylethyl)butanamide
CID 110626706
3-amino-N-[2-(2-chlorophenyl)ethyl]propanamide
CID 94684846
3-methylsulfonyl-N-(3-pyridin-2-ylpropyl)propanamide
CID 131923133
N-[3-(2-chlorophenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 30220173
N-(2-chlorophenyl)-3-methylsulfonylpropanamide
CID 47160250
4-amino-N-[2-(2-chlorophenyl)ethyl]butanamide;hydrochloride
CID 44818079

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)butyl]-3-methylsulfonylpropanamide?
The IUPAC name of N-[4-(2-chlorophenyl)butyl]-3-methylsulfonylpropanamide (CID 110607257) is N-[4-(2-chlorophenyl)butyl]-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)butyl]-3-methylsulfonylpropanamide?
The canonical SMILES for N-[4-(2-chlorophenyl)butyl]-3-methylsulfonylpropanamide is CS(=O)(=O)CCC(=O)NCCCCc1ccccc1Cl.
What is the InChIKey of N-[4-(2-chlorophenyl)butyl]-3-methylsulfonylpropanamide?
The InChIKey is DVCACPXMOGGOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-20(18,19)11-9-14(17)16-10-5-4-7-12-6-2-3-8-13(12)15/h2-3,6,8H,4-5,7,9-11H2,1H3,(H,16,17).
What are the key properties of N-[4-(2-chlorophenyl)butyl]-3-methylsulfonylpropanamide?
N-[4-(2-chlorophenyl)butyl]-3-methylsulfonylpropanamide has a molecular weight of 317.84 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)butyl]-3-methylsulfonylpropanamide is sourced from PubChem (CID 110607257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).