N-(3-cyanothiophen-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide

C15H13FN2O3S2 — CID 18586001

IUPACN-(3-cyanothiophen-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
SMILESN#Cc1ccsc1NC(=O)CCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H13FN2O3S2/c16-12-3-5-13(6-4-12)23(20,21)9-1-2-14(19)18-15-11(10-17)7-8-22-15/h3-8H,1-2,9H2,(H,18,19)
InChIKeySTGSWHSHIMQGEF-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.95
Rot. Bonds6

About N-(3-cyanothiophen-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide

N-(3-cyanothiophen-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide (PubChem CID 18586001) has the molecular formula C15H13FN2O3S2 and a molecular weight of 352.41 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
PubChem CID18586001
Molecular FormulaC15H13FN2O3S2
Molecular Weight352.41 g/mol
Exact Mass352.04
IUPAC NameN-(3-cyanothiophen-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
SMILESN#Cc1ccsc1NC(=O)CCCS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H13FN2O3S2/c16-12-3-5-13(6-4-12)23(20,21)9-1-2-14(19)18-15-11(10-17)7-8-22-15/h3-8H,1-2,9H2,(H,18,19)
InChIKeySTGSWHSHIMQGEF-UHFFFAOYSA-N
XLogP2.95
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanothiophen-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
CID 18585830
N-(3-cyanothiophen-2-yl)-2-(4-fluorophenoxy)acetamide
CID 9415681
N-(3-cyanothiophen-2-yl)-3-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanamide
CID 18089068
(E)-N-(3-cyanothiophen-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 8915005
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate
CID 8552867
methyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 41274567
2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 41274454
N-(3-cyanothiophen-2-yl)-3-[cyclopropyl-[(4-fluorophenyl)methyl]amino]propanamide
CID 18088734
methyl 4-cyano-5-[3-(4-fluorophenyl)sulfonylpropanoylamino]-3-methylthiophene-2-carboxylate
CID 44918914
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2552471
N-(4-fluorophenyl)-4-(4-methoxyphenyl)sulfonylbutanamide
CID 41273900
methyl 4-[[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]-methylamino]butanoate
CID 62013277

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide (CID 18586001) is N-(3-cyanothiophen-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide is N#Cc1ccsc1NC(=O)CCCS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide?
The InChIKey is STGSWHSHIMQGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3S2/c16-12-3-5-13(6-4-12)23(20,21)9-1-2-14(19)18-15-11(10-17)7-8-22-15/h3-8H,1-2,9H2,(H,18,19).
What are the key properties of N-(3-cyanothiophen-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide?
N-(3-cyanothiophen-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide has a molecular weight of 352.41 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide is sourced from PubChem (CID 18586001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).