N-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide

C19H25FN4O3S — CID 110248499

IUPACN-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide
SMILESCc1nn(C)cc1C(=O)N1CCCC(N(C)S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H25FN4O3S/c1-14-18(13-22(2)21-14)19(25)24-10-5-7-16(9-11-24)23(3)28(26,27)17-8-4-6-15(20)12-17/h4,6,8,12-13,16H,5,7,9-11H2,1-3H3
InChIKeyVWXOEAFWSCYPIY-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.18
Rot. Bonds4

About N-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide

N-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide (PubChem CID 110248499) has the molecular formula C19H25FN4O3S and a molecular weight of 408.50 g/mol. Its IUPAC name is N-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide
PubChem CID110248499
Molecular FormulaC19H25FN4O3S
Molecular Weight408.50 g/mol
Exact Mass408.16
IUPAC NameN-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide
SMILESCc1nn(C)cc1C(=O)N1CCCC(N(C)S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C19H25FN4O3S/c1-14-18(13-22(2)21-14)19(25)24-10-5-7-16(9-11-24)23(3)28(26,27)17-8-4-6-15(20)12-17/h4,6,8,12-13,16H,5,7,9-11H2,1-3H3
InChIKeyVWXOEAFWSCYPIY-UHFFFAOYSA-N
XLogP2.18
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-5-methyl-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]-1H-pyrazole-4-carboxamide
CID 1013698
1,5-dimethyl-N-[[3-(methylsulfamoyl)phenyl]methyl]pyrazole-4-carboxamide
CID 34644882
N-(benzenesulfonyl)-5-cyclopropyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 75396959
N-(4-fluorophenyl)sulfonyl-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 84593308
(4-((1-methyl-1H-pyrazol-4-yl)sulfonyl)-1,4-diazepan-1-yl)(6-(trifluoromethyl)pyridin-3-yl)methanone
CID 91629425
1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-8-(phenylsulfonyl)-1,4,8-triazacycloundecan-5-one
CID 110200921
[4-[(2-Fluorophenyl)sulfonyl]-1-piperazinyl](5-methyl-1-phenyl-1H-pyrazol-4-yl)methanone
CID 17518601
(1,5-Dimethylpyrazol-4-yl)-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 17524942
[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 17540997
(4-{[1-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]sulfonyl}piperazin-1-yl)(4-fluorophenyl)methanone
CID 19614417
N-[3-(cyclopropylsulfamoyl)phenyl]-1,5-dimethylpyrazole-4-carboxamide
CID 25442410
[4-(2,4-Difluorophenyl)sulfonylpiperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 25503521

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide (CID 110248499) is N-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide is Cc1nn(C)cc1C(=O)N1CCCC(N(C)S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of N-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide?
The InChIKey is VWXOEAFWSCYPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4O3S/c1-14-18(13-22(2)21-14)19(25)24-10-5-7-16(9-11-24)23(3)28(26,27)17-8-4-6-15(20)12-17/h4,6,8,12-13,16H,5,7,9-11H2,1-3H3.
What are the key properties of N-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide?
N-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide has a molecular weight of 408.50 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-dimethylpyrazole-4-carbonyl)azepan-4-yl]-3-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 110248499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).