1-[5-(4-cyclohexylsulfonylphenyl)-1,3-dimethyl-4-prop-2-enylpyrrol-2-yl]ethanone

C23H29NO3S — CID 135288362

IUPAC1-[5-(4-cyclohexylsulfonylphenyl)-1,3-dimethyl-4-prop-2-enylpyrrol-2-yl]ethanone
SMILESC=CCc1c(C)c(C(C)=O)n(C)c1-c1ccc(S(=O)(=O)C2CCCCC2)cc1
InChIInChI=1S/C23H29NO3S/c1-5-9-21-16(2)22(17(3)25)24(4)23(21)18-12-14-20(15-13-18)28(26,27)19-10-7-6-8-11-19/h5,12-15,19H,1,6-11H2,2-4H3
InChIKeyCALULPYAMUSYOH-UHFFFAOYSA-N
MW399.56 g/mol
LogP5.04
Rot. Bonds6

About 1-[5-(4-cyclohexylsulfonylphenyl)-1,3-dimethyl-4-prop-2-enylpyrrol-2-yl]ethanone

1-[5-(4-cyclohexylsulfonylphenyl)-1,3-dimethyl-4-prop-2-enylpyrrol-2-yl]ethanone (PubChem CID 135288362) has the molecular formula C23H29NO3S and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-[5-(4-cyclohexylsulfonylphenyl)-1,3-dimethyl-4-prop-2-enylpyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4-cyclohexylsulfonylphenyl)-1,3-dimethyl-4-prop-2-enylpyrrol-2-yl]ethanone
PubChem CID135288362
Molecular FormulaC23H29NO3S
Molecular Weight399.56 g/mol
Exact Mass399.19
IUPAC Name1-[5-(4-cyclohexylsulfonylphenyl)-1,3-dimethyl-4-prop-2-enylpyrrol-2-yl]ethanone
SMILESC=CCc1c(C)c(C(C)=O)n(C)c1-c1ccc(S(=O)(=O)C2CCCCC2)cc1
InChIInChI=1S/C23H29NO3S/c1-5-9-21-16(2)22(17(3)25)24(4)23(21)18-12-14-20(15-13-18)28(26,27)19-10-7-6-8-11-19/h5,12-15,19H,1,6-11H2,2-4H3
InChIKeyCALULPYAMUSYOH-UHFFFAOYSA-N
XLogP5.04
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.56
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[5-(4-cyclopropylsulfonylphenyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone
CID 154027719
1-[5-(5-cyclohexylsulfonyl-2-pyridinyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone
CID 135287283
2-acetyl-5-(4-cyclohexylsulfonylphenyl)-N,3-dimethylimidazole-4-carboxamide
CID 135288158
4-cycloheptylsulfonylbenzoic acid
CID 82925823
1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea
CID 110775358
N-(1-amino-2-methylpropan-2-yl)-4-cyclopentylsulfonylbenzamide
CID 119523127
1-methyl-4-(4-methylphenyl)sulfonylpiperidine
CID 71189168
1-(4-cyclopentylsulfonylphenyl)-3-(2-methylprop-2-enyl)urea
CID 86802266
1-cyclopentylsulfonyl-4-pentylbenzene
CID 173140440
4-cyclopentylsulfonyl-N-(1-methylcyclohexyl)benzamide
CID 100665401
N-(7-cyclohexylsulfonyl-1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)-2-(4-methylphenyl)acetamide
CID 50824157
N-[2-(4-cyclopentylsulfonylphenyl)ethyl]-2-methylpropanamide
CID 110790732

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-cyclohexylsulfonylphenyl)-1,3-dimethyl-4-prop-2-enylpyrrol-2-yl]ethanone?
The IUPAC name of 1-[5-(4-cyclohexylsulfonylphenyl)-1,3-dimethyl-4-prop-2-enylpyrrol-2-yl]ethanone (CID 135288362) is 1-[5-(4-cyclohexylsulfonylphenyl)-1,3-dimethyl-4-prop-2-enylpyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(4-cyclohexylsulfonylphenyl)-1,3-dimethyl-4-prop-2-enylpyrrol-2-yl]ethanone?
The canonical SMILES for 1-[5-(4-cyclohexylsulfonylphenyl)-1,3-dimethyl-4-prop-2-enylpyrrol-2-yl]ethanone is C=CCc1c(C)c(C(C)=O)n(C)c1-c1ccc(S(=O)(=O)C2CCCCC2)cc1.
What is the InChIKey of 1-[5-(4-cyclohexylsulfonylphenyl)-1,3-dimethyl-4-prop-2-enylpyrrol-2-yl]ethanone?
The InChIKey is CALULPYAMUSYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3S/c1-5-9-21-16(2)22(17(3)25)24(4)23(21)18-12-14-20(15-13-18)28(26,27)19-10-7-6-8-11-19/h5,12-15,19H,1,6-11H2,2-4H3.
What are the key properties of 1-[5-(4-cyclohexylsulfonylphenyl)-1,3-dimethyl-4-prop-2-enylpyrrol-2-yl]ethanone?
1-[5-(4-cyclohexylsulfonylphenyl)-1,3-dimethyl-4-prop-2-enylpyrrol-2-yl]ethanone has a molecular weight of 399.56 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-cyclohexylsulfonylphenyl)-1,3-dimethyl-4-prop-2-enylpyrrol-2-yl]ethanone is sourced from PubChem (CID 135288362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).