4-(3-propan-2-ylsulfonylphenyl)but-3-enamide

C13H17NO3S — CID 170798733

IUPAC4-(3-propan-2-ylsulfonylphenyl)but-3-enamide
SMILESCC(C)S(=O)(=O)c1cccc(C=CCC(N)=O)c1
InChIInChI=1S/C13H17NO3S/c1-10(2)18(16,17)12-7-3-5-11(9-12)6-4-8-13(14)15/h3-7,9-10H,8H2,1-2H3,(H2,14,15)
InChIKeyISGOQJOAQGFAHN-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.76
Rot. Bonds5

About 4-(3-propan-2-ylsulfonylphenyl)but-3-enamide

4-(3-propan-2-ylsulfonylphenyl)but-3-enamide (PubChem CID 170798733) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-(3-propan-2-ylsulfonylphenyl)but-3-enamide.

Molecular Properties

Compound Name4-(3-propan-2-ylsulfonylphenyl)but-3-enamide
PubChem CID170798733
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name4-(3-propan-2-ylsulfonylphenyl)but-3-enamide
SMILESCC(C)S(=O)(=O)c1cccc(C=CCC(N)=O)c1
InChIInChI=1S/C13H17NO3S/c1-10(2)18(16,17)12-7-3-5-11(9-12)6-4-8-13(14)15/h3-7,9-10H,8H2,1-2H3,(H2,14,15)
InChIKeyISGOQJOAQGFAHN-UHFFFAOYSA-N
XLogP1.76
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-propan-2-ylsulfonylphenyl)but-3-enoic acid
CID 170484361
3-(3-propan-2-ylsulfonylphenyl)prop-2-ene-1-thiol
CID 169455982
4-(3-propan-2-ylsulfonylphenyl)but-3-enal
CID 170482671
ethyl 3-(3-propan-2-ylsulfonylphenyl)prop-2-enoate
CID 169480983
4-(3-acetylphenyl)but-3-enamide
CID 170797804
benzyl N-[3-(3-propan-2-ylsulfonylphenyl)prop-2-enyl]carbamate
CID 169472440
4-(3-tert-butylphenyl)but-3-enamide
CID 170798133
3-propan-2-ylsulfonylphenol
CID 23588863
4-(3,5-dimethylphenyl)but-3-enamide
CID 170797430
4-(4-propan-2-ylphenyl)but-3-enamide
CID 170797717
4-(2-methylsulfonyl-4-pyridinyl)but-3-enamide
CID 68521900
3-(3-propan-2-ylsulfonylphenyl)butanoic acid
CID 83957493

Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-ylsulfonylphenyl)but-3-enamide?
The IUPAC name of 4-(3-propan-2-ylsulfonylphenyl)but-3-enamide (CID 170798733) is 4-(3-propan-2-ylsulfonylphenyl)but-3-enamide.
What is the SMILES notation for 4-(3-propan-2-ylsulfonylphenyl)but-3-enamide?
The canonical SMILES for 4-(3-propan-2-ylsulfonylphenyl)but-3-enamide is CC(C)S(=O)(=O)c1cccc(C=CCC(N)=O)c1.
What is the InChIKey of 4-(3-propan-2-ylsulfonylphenyl)but-3-enamide?
The InChIKey is ISGOQJOAQGFAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10(2)18(16,17)12-7-3-5-11(9-12)6-4-8-13(14)15/h3-7,9-10H,8H2,1-2H3,(H2,14,15).
What are the key properties of 4-(3-propan-2-ylsulfonylphenyl)but-3-enamide?
4-(3-propan-2-ylsulfonylphenyl)but-3-enamide has a molecular weight of 267.35 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-ylsulfonylphenyl)but-3-enamide is sourced from PubChem (CID 170798733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).