N-[4-(4-butanoyl-3-oxo-5-thiophen-2-ylcyclohexen-1-yl)phenyl]methanesulfonamide

C21H23NO4S2 — CID 3157410

IUPACN-[4-(4-butanoyl-3-oxo-5-thiophen-2-ylcyclohexen-1-yl)phenyl]methanesulfonamide
SMILESCCCC(=O)C1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1
InChIInChI=1S/C21H23NO4S2/c1-3-5-18(23)21-17(20-6-4-11-27-20)12-15(13-19(21)24)14-7-9-16(10-8-14)22-28(2,25)26/h4,6-11,13,17,21-22H,3,5,12H2,1-2H3
InChIKeySDBVXRYSOMHOFK-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.24
Rot. Bonds7

About N-[4-(4-butanoyl-3-oxo-5-thiophen-2-ylcyclohexen-1-yl)phenyl]methanesulfonamide

N-[4-(4-butanoyl-3-oxo-5-thiophen-2-ylcyclohexen-1-yl)phenyl]methanesulfonamide (PubChem CID 3157410) has the molecular formula C21H23NO4S2 and a molecular weight of 417.55 g/mol. Its IUPAC name is N-[4-(4-butanoyl-3-oxo-5-thiophen-2-ylcyclohexen-1-yl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-butanoyl-3-oxo-5-thiophen-2-ylcyclohexen-1-yl)phenyl]methanesulfonamide
PubChem CID3157410
Molecular FormulaC21H23NO4S2
Molecular Weight417.55 g/mol
Exact Mass417.11
IUPAC NameN-[4-(4-butanoyl-3-oxo-5-thiophen-2-ylcyclohexen-1-yl)phenyl]methanesulfonamide
SMILESCCCC(=O)C1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1
InChIInChI=1S/C21H23NO4S2/c1-3-5-18(23)21-17(20-6-4-11-27-20)12-15(13-19(21)24)14-7-9-16(10-8-14)22-28(2,25)26/h4,6-11,13,17,21-22H,3,5,12H2,1-2H3
InChIKeySDBVXRYSOMHOFK-UHFFFAOYSA-N
XLogP4.24
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Methanesulfonamide, N-(4-((1-(2-(2-thienyl)ethyl)-4-piperidinyl)carbonyl)phenyl)-, monomethanesulfonate
CID 3087197
4-[(3-Acetylphenyl)sulfamoyl]thiophene-2-carboxamide
CID 6486041
Ethyl 4-(4-methanesulfonamidophenyl)-2-oxo-6-(thiophen-2-yl)cyclohex-3-ene-1-carboxylate
CID 3901312
2-[4-(Thiophene-2-sulfonamido)phenyl]acetamide
CID 25890564
N-[4-[1-(2-thiophen-2-ylethyl)piperidine-4-carbonyl]phenyl]methanesulfonamide
CID 3087198
5-(4-Fluorophenyl)-4-[4-(methanesulfonamido)phenyl]thiophene-2-carboxamide
CID 23372803
N-[4-[5-acetyl-2-(4-fluorophenyl)thiophen-3-yl]phenyl]methanesulfonamide
CID 23372811
5-Acetyl-2-(4-fluorophenyl)-3-[[4-(sulfinatoamino)phenyl]methyl]thiophene
CID 56989708
5-(4-Fluorophenyl)-4-[4-(methanesulfonamido)phenyl]-3-methylthiophene-2-carboxamide
CID 57134484
N-[4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]phenyl]methanesulfonamide
CID 68513237
N-(3-acetylphenyl)thiophene-2-sulfonamide
CID 769056
N-[4-[(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]methanesulfonamide
CID 51134268

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoyl-3-oxo-5-thiophen-2-ylcyclohexen-1-yl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(4-butanoyl-3-oxo-5-thiophen-2-ylcyclohexen-1-yl)phenyl]methanesulfonamide (CID 3157410) is N-[4-(4-butanoyl-3-oxo-5-thiophen-2-ylcyclohexen-1-yl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(4-butanoyl-3-oxo-5-thiophen-2-ylcyclohexen-1-yl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(4-butanoyl-3-oxo-5-thiophen-2-ylcyclohexen-1-yl)phenyl]methanesulfonamide is CCCC(=O)C1C(=O)C=C(c2ccc(NS(C)(=O)=O)cc2)CC1c1cccs1.
What is the InChIKey of N-[4-(4-butanoyl-3-oxo-5-thiophen-2-ylcyclohexen-1-yl)phenyl]methanesulfonamide?
The InChIKey is SDBVXRYSOMHOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S2/c1-3-5-18(23)21-17(20-6-4-11-27-20)12-15(13-19(21)24)14-7-9-16(10-8-14)22-28(2,25)26/h4,6-11,13,17,21-22H,3,5,12H2,1-2H3.
What are the key properties of N-[4-(4-butanoyl-3-oxo-5-thiophen-2-ylcyclohexen-1-yl)phenyl]methanesulfonamide?
N-[4-(4-butanoyl-3-oxo-5-thiophen-2-ylcyclohexen-1-yl)phenyl]methanesulfonamide has a molecular weight of 417.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoyl-3-oxo-5-thiophen-2-ylcyclohexen-1-yl)phenyl]methanesulfonamide is sourced from PubChem (CID 3157410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).