2-[(3-chlorophenyl)methylsulfonyl]-N-propylpropanamide

C13H18ClNO3S — CID 47155844

IUPAC2-[(3-chlorophenyl)methylsulfonyl]-N-propylpropanamide
SMILESCCCNC(=O)C(C)S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO3S/c1-3-7-15-13(16)10(2)19(17,18)9-11-5-4-6-12(14)8-11/h4-6,8,10H,3,7,9H2,1-2H3,(H,15,16)
InChIKeyXCEDBXNPRVCKEP-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.17
Rot. Bonds6

About 2-[(3-chlorophenyl)methylsulfonyl]-N-propylpropanamide

2-[(3-chlorophenyl)methylsulfonyl]-N-propylpropanamide (PubChem CID 47155844) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylsulfonyl]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylsulfonyl]-N-propylpropanamide
PubChem CID47155844
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC Name2-[(3-chlorophenyl)methylsulfonyl]-N-propylpropanamide
SMILESCCCNC(=O)C(C)S(=O)(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO3S/c1-3-7-15-13(16)10(2)19(17,18)9-11-5-4-6-12(14)8-11/h4-6,8,10H,3,7,9H2,1-2H3,(H,15,16)
InChIKeyXCEDBXNPRVCKEP-UHFFFAOYSA-N
XLogP2.17
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chlorophenyl)methylsulfonyl]-N-cyclopropylpropanamide
CID 47206565
(2R)-2-[(3-chlorophenyl)methylsulfonyl]-N-(4-methylcyclohexyl)propanamide
CID 51946867
(2R)-2-[(S)-(3-chlorophenyl)methylsulfinyl]-N-propylpropanamide
CID 95329028
2-[(3-chlorophenyl)methylsulfonyl]-N-(2-methoxyphenyl)propanamide
CID 42961403
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132619431
N-butyl-2-[(3-chlorophenyl)methylsulfonyl]acetamide
CID 47155845
(2S)-2-[(3-bromophenyl)methylsulfonyl]-N-(2-methoxyethyl)propanamide
CID 52504520
1-[[5-[(3-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]methyl]-3-propylurea
CID 9189834
2-[(3-fluorophenyl)methylsulfonyl]-N-(2-methylpropyl)propanamide
CID 47155894
3-chloro-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 7992872
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132622440

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylsulfonyl]-N-propylpropanamide?
The IUPAC name of 2-[(3-chlorophenyl)methylsulfonyl]-N-propylpropanamide (CID 47155844) is 2-[(3-chlorophenyl)methylsulfonyl]-N-propylpropanamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methylsulfonyl]-N-propylpropanamide?
The canonical SMILES for 2-[(3-chlorophenyl)methylsulfonyl]-N-propylpropanamide is CCCNC(=O)C(C)S(=O)(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methylsulfonyl]-N-propylpropanamide?
The InChIKey is XCEDBXNPRVCKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-3-7-15-13(16)10(2)19(17,18)9-11-5-4-6-12(14)8-11/h4-6,8,10H,3,7,9H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3-chlorophenyl)methylsulfonyl]-N-propylpropanamide?
2-[(3-chlorophenyl)methylsulfonyl]-N-propylpropanamide has a molecular weight of 303.81 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylsulfonyl]-N-propylpropanamide is sourced from PubChem (CID 47155844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).