1-[5-(5-cyclohexylsulfonyl-2-pyridinyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone

C21H28N2O3S — CID 135287283

IUPAC1-[5-(5-cyclohexylsulfonyl-2-pyridinyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone
SMILESCCc1c(C)c(C(C)=O)n(C)c1-c1ccc(S(=O)(=O)C2CCCCC2)cn1
InChIInChI=1S/C21H28N2O3S/c1-5-18-14(2)20(15(3)24)23(4)21(18)19-12-11-17(13-22-19)27(25,26)16-9-7-6-8-10-16/h11-13,16H,5-10H2,1-4H3
InChIKeyNFOQPFIOLDDTMF-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.27
Rot. Bonds5

About 1-[5-(5-cyclohexylsulfonyl-2-pyridinyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone

1-[5-(5-cyclohexylsulfonyl-2-pyridinyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone (PubChem CID 135287283) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 1-[5-(5-cyclohexylsulfonyl-2-pyridinyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(5-cyclohexylsulfonyl-2-pyridinyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone
PubChem CID135287283
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name1-[5-(5-cyclohexylsulfonyl-2-pyridinyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone
SMILESCCc1c(C)c(C(C)=O)n(C)c1-c1ccc(S(=O)(=O)C2CCCCC2)cn1
InChIInChI=1S/C21H28N2O3S/c1-5-18-14(2)20(15(3)24)23(4)21(18)19-12-11-17(13-22-19)27(25,26)16-9-7-6-8-10-16/h11-13,16H,5-10H2,1-4H3
InChIKeyNFOQPFIOLDDTMF-UHFFFAOYSA-N
XLogP4.27
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-cyclopropylsulfonylphenyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone
CID 154027719
1-[5-(4-cyclohexylsulfonylphenyl)-1,3-dimethyl-4-prop-2-enylpyrrol-2-yl]ethanone
CID 135288362
2-acetyl-5-(4-cyclohexylsulfonylphenyl)-N,3-dimethylimidazole-4-carboxamide
CID 135288158
1-cyclopentylsulfonyl-2,3,4-triethylbenzene
CID 150568568
4-cycloheptylsulfonylbenzoic acid
CID 82925823
1-cyclopentylsulfonyl-4-pentylbenzene
CID 173140440
N-[2-(4-cyclopentylsulfonylphenyl)ethyl]-2-methylpropanamide
CID 110790732
2-amino-1-(4-cyclopentylsulfonylphenyl)ethanol
CID 82501956
1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea
CID 110775358
N-(1-amino-2-methylpropan-2-yl)-4-cyclopentylsulfonylbenzamide
CID 119523127
(5-cyclopropylsulfonyl-2-pyridinyl)methanamine;hydrochloride
CID 170902776
N-(4-cyclopentylsulfonylphenyl)butanamide
CID 110778666

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-cyclohexylsulfonyl-2-pyridinyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone?
The IUPAC name of 1-[5-(5-cyclohexylsulfonyl-2-pyridinyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone (CID 135287283) is 1-[5-(5-cyclohexylsulfonyl-2-pyridinyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(5-cyclohexylsulfonyl-2-pyridinyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone?
The canonical SMILES for 1-[5-(5-cyclohexylsulfonyl-2-pyridinyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone is CCc1c(C)c(C(C)=O)n(C)c1-c1ccc(S(=O)(=O)C2CCCCC2)cn1.
What is the InChIKey of 1-[5-(5-cyclohexylsulfonyl-2-pyridinyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone?
The InChIKey is NFOQPFIOLDDTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-5-18-14(2)20(15(3)24)23(4)21(18)19-12-11-17(13-22-19)27(25,26)16-9-7-6-8-10-16/h11-13,16H,5-10H2,1-4H3.
What are the key properties of 1-[5-(5-cyclohexylsulfonyl-2-pyridinyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone?
1-[5-(5-cyclohexylsulfonyl-2-pyridinyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone has a molecular weight of 388.53 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-cyclohexylsulfonyl-2-pyridinyl)-4-ethyl-1,3-dimethylpyrrol-2-yl]ethanone is sourced from PubChem (CID 135287283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).