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

C16H16N2O3S2 — CID 18585830

IUPACN-(3-cyanothiophen-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
SMILESCc1ccc(S(=O)(=O)CCCC(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C16H16N2O3S2/c1-12-4-6-14(7-5-12)23(20,21)10-2-3-15(19)18-16-13(11-17)8-9-22-16/h4-9H,2-3,10H2,1H3,(H,18,19)
InChIKeyVNIBJEFELDYISG-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.12
Rot. Bonds6

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

N-(3-cyanothiophen-2-yl)-4-(4-methylphenyl)sulfonylbutanamide (PubChem CID 18585830) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-4-(4-methylphenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
PubChem CID18585830
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC NameN-(3-cyanothiophen-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
SMILESCc1ccc(S(=O)(=O)CCCC(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C16H16N2O3S2/c1-12-4-6-14(7-5-12)23(20,21)10-2-3-15(19)18-16-13(11-17)8-9-22-16/h4-9H,2-3,10H2,1H3,(H,18,19)
InChIKeyVNIBJEFELDYISG-UHFFFAOYSA-N
XLogP3.12
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-cyanothiophen-2-yl)-4-(4-fluorophenyl)sulfonylbutanamide
CID 18586001
N-(4-methylphenyl)-4-(4-methylphenyl)sulfonylbutanamide
CID 12559254
N-(1-benzothiophen-5-yl)-4-(4-methylphenyl)sulfonylbutanamide
CID 18585815
N-(4-acetylphenyl)-4-(4-methylphenyl)sulfonylbutanamide
CID 41273496
N-(3-cyanothiophen-2-yl)-3-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanamide
CID 9392522
N-(3-cyanothiophen-2-yl)-3-[methyl-[2-(4-methylphenoxy)ethyl]amino]propanamide
CID 18094910
methyl 2-[4-(4-methoxyphenyl)sulfonylbutanoylamino]thiophene-3-carboxylate
CID 41273904
2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 22582909
2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41273391
4-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)butanamide
CID 41273873
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263781
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 6217866

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-4-(4-methylphenyl)sulfonylbutanamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-4-(4-methylphenyl)sulfonylbutanamide (CID 18585830) is N-(3-cyanothiophen-2-yl)-4-(4-methylphenyl)sulfonylbutanamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-4-(4-methylphenyl)sulfonylbutanamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-4-(4-methylphenyl)sulfonylbutanamide is Cc1ccc(S(=O)(=O)CCCC(=O)Nc2sccc2C#N)cc1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-4-(4-methylphenyl)sulfonylbutanamide?
The InChIKey is VNIBJEFELDYISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-12-4-6-14(7-5-12)23(20,21)10-2-3-15(19)18-16-13(11-17)8-9-22-16/h4-9H,2-3,10H2,1H3,(H,18,19).
What are the key properties of N-(3-cyanothiophen-2-yl)-4-(4-methylphenyl)sulfonylbutanamide?
N-(3-cyanothiophen-2-yl)-4-(4-methylphenyl)sulfonylbutanamide has a molecular weight of 348.45 g/mol, XLogP of 3.12, 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-methylphenyl)sulfonylbutanamide is sourced from PubChem (CID 18585830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).