azepan-1-yl-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

C18H26N2O3S — CID 2964486

IUPACazepan-1-yl-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H26N2O3S/c1-15-8-10-16(11-9-15)24(22,23)20-14-6-7-17(20)18(21)19-12-4-2-3-5-13-19/h8-11,17H,2-7,12-14H2,1H3
InChIKeyDFMFZAHLWBMKGY-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.55
Rot. Bonds3

About azepan-1-yl-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

azepan-1-yl-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 2964486) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is azepan-1-yl-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID2964486
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Nameazepan-1-yl-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H26N2O3S/c1-15-8-10-16(11-9-15)24(22,23)20-14-6-7-17(20)18(21)19-12-4-2-3-5-13-19/h8-11,17H,2-7,12-14H2,1H3
InChIKeyDFMFZAHLWBMKGY-UHFFFAOYSA-N
XLogP2.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(azepan-1-yl)-2-oxoethyl]-N-ethyl-4-methylbenzenesulfonamide
CID 934541
N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-azepan-1-ylacetamide
CID 2500491
4-ethyl-N-(2-oxoazepan-3-yl)benzenesulfonamide
CID 2738684
N-allyl-1-[(4-methylphenyl)sulfonyl]-5-oxoprolinamide
CID 2956482
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357145
N-(Tosyl-D-Prolinyl)Amino-Ethanethiol
CID 445503
1-[5-Methyl-3-(toluene-4-sulfonyl)-imidazolidin-1-yl]-propan-1-one
CID 647061
N~1~-cycloheptyl-N~2~-[(4-methylphenyl)sulfonyl]glycinamide
CID 894193
N-cyclopentyl-N~2~-ethyl-N~2~-[(4-methylphenyl)sulfonyl]glycinamide
CID 974010
N-isopropyl-4-[3-oxo-3-(1-pyrrolidinyl)propyl]benzenesulfonamide
CID 978022
N-cyclohexyl-2,4,6-trimethyl-N-[2-oxo-2-(1-pyrrolidinyl)ethyl]benzenesulfonamide (non-preferred name)
CID 2202990
N~1~-cycloheptyl-N~2~-[(4-methylphenyl)sulfonyl]alaninamide
CID 2948474

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (CID 2964486) is azepan-1-yl-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCCCCC2)cc1.
What is the InChIKey of azepan-1-yl-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is DFMFZAHLWBMKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-15-8-10-16(11-9-15)24(22,23)20-14-6-7-17(20)18(21)19-12-4-2-3-5-13-19/h8-11,17H,2-7,12-14H2,1H3.
What are the key properties of azepan-1-yl-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
azepan-1-yl-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 350.48 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 2964486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).