N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide

C18H23FN2O2S — CID 110415999

IUPACN-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCc1cc(C)n(C2CC2)c1C
InChIInChI=1S/C18H23FN2O2S/c1-12-10-16(19)4-7-18(12)24(22,23)20-9-8-15-11-13(2)21(14(15)3)17-5-6-17/h4,7,10-11,17,20H,5-6,8-9H2,1-3H3
InChIKeyORWQSUWXAXPPRI-UHFFFAOYSA-N
MW350.46 g/mol
LogP3.41
Rot. Bonds6

About N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide

N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 110415999) has the molecular formula C18H23FN2O2S and a molecular weight of 350.46 g/mol. Its IUPAC name is N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
PubChem CID110415999
Molecular FormulaC18H23FN2O2S
Molecular Weight350.46 g/mol
Exact Mass350.15
IUPAC NameN-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)NCCc1cc(C)n(C2CC2)c1C
InChIInChI=1S/C18H23FN2O2S/c1-12-10-16(19)4-7-18(12)24(22,23)20-9-8-15-11-13(2)21(14(15)3)17-5-6-17/h4,7,10-11,17,20H,5-6,8-9H2,1-3H3
InChIKeyORWQSUWXAXPPRI-UHFFFAOYSA-N
XLogP3.41
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-2,4-dimethylbenzenesulfonamide
CID 110641726
N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-2-methoxy-4,5-dimethylbenzenesulfonamide
CID 110416008
N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-5-methylthiophene-2-sulfonamide
CID 110416011
N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]propane-1-sulfonamide
CID 110415986
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 110723011
N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 110326227
N-[2-(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 110326320
N-[2-(2,5-difluorophenyl)ethyl]-4-methoxy-2-methylbenzenesulfonamide
CID 110788206
4-fluoro-2-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663350
4-fluoro-N-(4-iodobutyl)-2-methylbenzenesulfonamide
CID 106846623
N-[2-(1,3-dioxan-2-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide
CID 110370153
N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-2-methylpropanamide
CID 110641674

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide (CID 110415999) is N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)NCCc1cc(C)n(C2CC2)c1C.
What is the InChIKey of N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is ORWQSUWXAXPPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O2S/c1-12-10-16(19)4-7-18(12)24(22,23)20-9-8-15-11-13(2)21(14(15)3)17-5-6-17/h4,7,10-11,17,20H,5-6,8-9H2,1-3H3.
What are the key properties of N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide?
N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 350.46 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)ethyl]-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 110415999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).