4-(3-chlorophenyl)-N-[(5-cyano-3-pyridinyl)sulfonyl]-4-oxobutanamide

C16H12ClN3O4S — CID 167984568

IUPAC4-(3-chlorophenyl)-N-[(5-cyano-3-pyridinyl)sulfonyl]-4-oxobutanamide
SMILESN#Cc1cncc(S(=O)(=O)NC(=O)CCC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C16H12ClN3O4S/c17-13-3-1-2-12(7-13)15(21)4-5-16(22)20-25(23,24)14-6-11(8-18)9-19-10-14/h1-3,6-7,9-10H,4-5H2,(H,20,22)
InChIKeyOMXSWODCRMETDI-UHFFFAOYSA-N
MW377.81 g/mol
LogP2.07
Rot. Bonds6

About 4-(3-chlorophenyl)-N-[(5-cyano-3-pyridinyl)sulfonyl]-4-oxobutanamide

4-(3-chlorophenyl)-N-[(5-cyano-3-pyridinyl)sulfonyl]-4-oxobutanamide (PubChem CID 167984568) has the molecular formula C16H12ClN3O4S and a molecular weight of 377.81 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[(5-cyano-3-pyridinyl)sulfonyl]-4-oxobutanamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[(5-cyano-3-pyridinyl)sulfonyl]-4-oxobutanamide
PubChem CID167984568
Molecular FormulaC16H12ClN3O4S
Molecular Weight377.81 g/mol
Exact Mass377.02
IUPAC Name4-(3-chlorophenyl)-N-[(5-cyano-3-pyridinyl)sulfonyl]-4-oxobutanamide
SMILESN#Cc1cncc(S(=O)(=O)NC(=O)CCC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C16H12ClN3O4S/c17-13-3-1-2-12(7-13)15(21)4-5-16(22)20-25(23,24)14-6-11(8-18)9-19-10-14/h1-3,6-7,9-10H,4-5H2,(H,20,22)
InChIKeyOMXSWODCRMETDI-UHFFFAOYSA-N
XLogP2.07
TPSA116.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.81
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chlorophenyl)sulfonyl-4-methylpentanamide
CID 47233055
5-cyano-N-ethylpyridine-3-sulfonamide
CID 130585950
N-[(5-chloro-3-pyridinyl)sulfonyl]-2-(2,6-dimethylphenyl)acetamide
CID 75509013
(2R)-N-[(5-cyano-3-pyridinyl)sulfonyl]-2-(dimethylamino)-3-methylbutanamide
CID 166228071
2-(3-chlorophenyl)-2-oxoethanesulfonic acid
CID 115040558
3-(4-oxopentanoyl)benzonitrile
CID 43608274
1-(4-chlorophenyl)-3-(3-cyanophenyl)sulfonylurea
CID 14763066
2-(chloroamino)-1-(3-chlorophenyl)ethanone
CID 126496293
5-cyanopyridine-3-sulfonamide
CID 119031917
3-(3-bromopropanoyl)benzonitrile
CID 91338411
4-(3-chlorophenyl)-N-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-4-oxobutanamide
CID 110625404
3-(3-aminopropanoyl)benzonitrile
CID 117277123

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[(5-cyano-3-pyridinyl)sulfonyl]-4-oxobutanamide?
The IUPAC name of 4-(3-chlorophenyl)-N-[(5-cyano-3-pyridinyl)sulfonyl]-4-oxobutanamide (CID 167984568) is 4-(3-chlorophenyl)-N-[(5-cyano-3-pyridinyl)sulfonyl]-4-oxobutanamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[(5-cyano-3-pyridinyl)sulfonyl]-4-oxobutanamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-[(5-cyano-3-pyridinyl)sulfonyl]-4-oxobutanamide is N#Cc1cncc(S(=O)(=O)NC(=O)CCC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 4-(3-chlorophenyl)-N-[(5-cyano-3-pyridinyl)sulfonyl]-4-oxobutanamide?
The InChIKey is OMXSWODCRMETDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4S/c17-13-3-1-2-12(7-13)15(21)4-5-16(22)20-25(23,24)14-6-11(8-18)9-19-10-14/h1-3,6-7,9-10H,4-5H2,(H,20,22).
What are the key properties of 4-(3-chlorophenyl)-N-[(5-cyano-3-pyridinyl)sulfonyl]-4-oxobutanamide?
4-(3-chlorophenyl)-N-[(5-cyano-3-pyridinyl)sulfonyl]-4-oxobutanamide has a molecular weight of 377.81 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[(5-cyano-3-pyridinyl)sulfonyl]-4-oxobutanamide is sourced from PubChem (CID 167984568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).