4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxan-2-yl)pyrazole-3-sulfonamide;4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide

C43H48F2N6O9S2 — CID 167610782

IUPAC4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxan-2-yl)pyrazole-3-sulfonamide;4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2[nH]ncc2F)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2nn(C3CCCCO3)cc2F)cc1
InChIInChI=1S/C24H28FN3O5S.C19H20FN3O4S/c1-31-20-10-6-18(7-11-20)15-27(16-19-8-12-21(32-2)13-9-19)34(29,30)24-22(25)17-28(26-24)23-5-3-4-14-33-23;1-26-16-7-3-14(4-8-16)12-23(13-15-5-9-17(27-2)10-6-15)28(24,25)19-18(20)11-21-22-19/h6-13,17,23H,3-5,14-16H2,1-2H3;3-11H,12-13H2,1-2H3,(H,21,22)
InChIKeyKZZGLBQDIBCFEU-UHFFFAOYSA-N
MW895.02 g/mol
LogP7.09
Rot. Bonds17

About 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxan-2-yl)pyrazole-3-sulfonamide;4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide

4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxan-2-yl)pyrazole-3-sulfonamide;4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide (PubChem CID 167610782) has the molecular formula C43H48F2N6O9S2 and a molecular weight of 895.02 g/mol. Its IUPAC name is 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxan-2-yl)pyrazole-3-sulfonamide;4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide.

Molecular Properties

Compound Name4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxan-2-yl)pyrazole-3-sulfonamide;4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide
PubChem CID167610782
Molecular FormulaC43H48F2N6O9S2
Molecular Weight895.02 g/mol
Exact Mass894.29
IUPAC Name4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxan-2-yl)pyrazole-3-sulfonamide;4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2[nH]ncc2F)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2nn(C3CCCCO3)cc2F)cc1
InChIInChI=1S/C24H28FN3O5S.C19H20FN3O4S/c1-31-20-10-6-18(7-11-20)15-27(16-19-8-12-21(32-2)13-9-19)34(29,30)24-22(25)17-28(26-24)23-5-3-4-14-33-23;1-26-16-7-3-14(4-8-16)12-23(13-15-5-9-17(27-2)10-6-15)28(24,25)19-18(20)11-21-22-19/h6-13,17,23H,3-5,14-16H2,1-2H3;3-11H,12-13H2,1-2H3,(H,21,22)
InChIKeyKZZGLBQDIBCFEU-UHFFFAOYSA-N
XLogP7.09
TPSA167.41 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.02
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

N,N-bis[(4-methoxyphenyl)methyl]-1-(oxetan-3-yl)pyrazole-3-sulfonamide;N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide
CID 157243983
5-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-3-methylpyridine-2-sulfonamide
CID 178149371
4-fluoro-3-methyl-1-(oxan-2-yl)pyrazole
CID 164762772
1-(cyclobutylmethyl)-N,N-bis[(4-methoxyphenyl)methyl]pyrazole-3-sulfonamide
CID 171783939
1-cyclopentyl-N-[(4-methoxyphenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 166264505
1-[[ethyl(sulfamoyl)amino]methyl]-4-methoxybenzene
CID 112686071
N,N-dibenzyl-1-ethyl-4-fluoropyrazole-3-sulfonamide
CID 146570707
N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-1H-pyrazole-4-sulfonamide
CID 142529385
(4-methoxyphenyl)-(oxan-2-yl)methanone
CID 62212790
1-[5-[6-chloro-7-fluoro-5-methoxy-3-[1-(oxan-2-yl)pyrazol-4-yl]-1H-indol-2-yl]-2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-methoxyethanone
CID 167408361
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-2-(oxan-2-yl)acetamide
CID 19036044
N-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide
CID 68988425

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxan-2-yl)pyrazole-3-sulfonamide;4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide?
The IUPAC name of 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxan-2-yl)pyrazole-3-sulfonamide;4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide (CID 167610782) is 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxan-2-yl)pyrazole-3-sulfonamide;4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide.
What is the SMILES notation for 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxan-2-yl)pyrazole-3-sulfonamide;4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide?
The canonical SMILES for 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxan-2-yl)pyrazole-3-sulfonamide;4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2[nH]ncc2F)cc1.COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2nn(C3CCCCO3)cc2F)cc1.
What is the InChIKey of 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxan-2-yl)pyrazole-3-sulfonamide;4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide?
The InChIKey is KZZGLBQDIBCFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O5S.C19H20FN3O4S/c1-31-20-10-6-18(7-11-20)15-27(16-19-8-12-21(32-2)13-9-19)34(29,30)24-22(25)17-28(26-24)23-5-3-4-14-33-23;1-26-16-7-3-14(4-8-16)12-23(13-15-5-9-17(27-2)10-6-15)28(24,25)19-18(20)11-21-22-19/h6-13,17,23H,3-5,14-16H2,1-2H3;3-11H,12-13H2,1-2H3,(H,21,22).
What are the key properties of 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxan-2-yl)pyrazole-3-sulfonamide;4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide?
4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxan-2-yl)pyrazole-3-sulfonamide;4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide has a molecular weight of 895.02 g/mol, XLogP of 7.09, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1-(oxan-2-yl)pyrazole-3-sulfonamide;4-fluoro-N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide is sourced from PubChem (CID 167610782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).