3-fluoro-N-methyl-N-[(4R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-4-yl]benzenesulfonamide

C18H25FN4O2S — CID 92634917

IUPAC3-fluoro-N-methyl-N-[(4R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-4-yl]benzenesulfonamide
SMILESCN([C@@H]1CCCN(Cc2cnn(C)c2)CC1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C18H25FN4O2S/c1-21-13-15(12-20-21)14-23-9-4-6-17(8-10-23)22(2)26(24,25)18-7-3-5-16(19)11-18/h3,5,7,11-13,17H,4,6,8-10,14H2,1-2H3/t17-/m1/s1
InChIKeyYAUWTGYJIGENIR-QGZVFWFLSA-N
MW380.49 g/mol
LogP2.23
Rot. Bonds5

About 3-fluoro-N-methyl-N-[(4R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-4-yl]benzenesulfonamide

3-fluoro-N-methyl-N-[(4R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-4-yl]benzenesulfonamide (PubChem CID 92634917) has the molecular formula C18H25FN4O2S and a molecular weight of 380.49 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-[(4R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-[(4R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-4-yl]benzenesulfonamide
PubChem CID92634917
Molecular FormulaC18H25FN4O2S
Molecular Weight380.49 g/mol
Exact Mass380.17
IUPAC Name3-fluoro-N-methyl-N-[(4R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-4-yl]benzenesulfonamide
SMILESCN([C@@H]1CCCN(Cc2cnn(C)c2)CC1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C18H25FN4O2S/c1-21-13-15(12-20-21)14-23-9-4-6-17(8-10-23)22(2)26(24,25)18-7-3-5-16(19)11-18/h3,5,7,11-13,17H,4,6,8-10,14H2,1-2H3/t17-/m1/s1
InChIKeyYAUWTGYJIGENIR-QGZVFWFLSA-N
XLogP2.23
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-3-fluoro-N-methylbenzenesulfonamide
CID 78786922
3-fluoro-N-methyl-N-[(4S)-1-[(2-morpholin-4-ylpyrimidin-4-yl)methyl]azepan-4-yl]benzenesulfonamide
CID 124946148
3-fluoro-N-methyl-N-[1-(1H-pyrazole-5-carbonyl)azepan-4-yl]benzenesulfonamide
CID 110248491
N-[(4S)-1-(2-amino-4-methylpyrimidine-5-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide
CID 92634930
[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45236227
3-fluoro-N-methyl-N-[1-(2-phenylbenzoyl)azepan-4-yl]benzenesulfonamide
CID 110148504
N-cycloheptyl-3,5-difluoro-N-methylbenzenesulfonamide
CID 55476609
N-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-N-methylcyclobutanecarboxamide
CID 171335916
(3S)-3-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2-oxa-8-azaspiro[4.5]decane
CID 125004078
3-bromo-N-methyl-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 61059874
3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid
CID 154919166
N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-N,1-dimethylpyrazole-4-carboxamide
CID 175650040

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-[(4R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-4-yl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-methyl-N-[(4R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-4-yl]benzenesulfonamide (CID 92634917) is 3-fluoro-N-methyl-N-[(4R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-methyl-N-[(4R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-4-yl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-methyl-N-[(4R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-4-yl]benzenesulfonamide is CN([C@@H]1CCCN(Cc2cnn(C)c2)CC1)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-methyl-N-[(4R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-4-yl]benzenesulfonamide?
The InChIKey is YAUWTGYJIGENIR-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H25FN4O2S/c1-21-13-15(12-20-21)14-23-9-4-6-17(8-10-23)22(2)26(24,25)18-7-3-5-16(19)11-18/h3,5,7,11-13,17H,4,6,8-10,14H2,1-2H3/t17-/m1/s1.
What are the key properties of 3-fluoro-N-methyl-N-[(4R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-4-yl]benzenesulfonamide?
3-fluoro-N-methyl-N-[(4R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-4-yl]benzenesulfonamide has a molecular weight of 380.49 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-N-[(4R)-1-[(1-methylpyrazol-4-yl)methyl]azepan-4-yl]benzenesulfonamide is sourced from PubChem (CID 92634917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).