4-[[3-(cyclopropylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

C30H32FN3O5S — CID 162358494

IUPAC4-[[3-(cyclopropylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(Cc3c(CC4CC4)[nH][nH]c3=O)cc2F)cc1
InChIInChI=1S/C30H32FN3O5S/c1-38-24-10-5-21(6-11-24)18-34(19-22-7-12-25(39-2)13-8-22)40(36,37)29-14-9-23(16-27(29)31)15-26-28(17-20-3-4-20)32-33-30(26)35/h5-14,16,20H,3-4,15,17-19H2,1-2H3,(H2,32,33,35)
InChIKeyGFJHSGBCYRHICQ-UHFFFAOYSA-N
MW565.67 g/mol
LogP4.79
Rot. Bonds12

About 4-[[3-(cyclopropylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

4-[[3-(cyclopropylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 162358494) has the molecular formula C30H32FN3O5S and a molecular weight of 565.67 g/mol. Its IUPAC name is 4-[[3-(cyclopropylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[3-(cyclopropylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID162358494
Molecular FormulaC30H32FN3O5S
Molecular Weight565.67 g/mol
Exact Mass565.20
IUPAC Name4-[[3-(cyclopropylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(Cc3c(CC4CC4)[nH][nH]c3=O)cc2F)cc1
InChIInChI=1S/C30H32FN3O5S/c1-38-24-10-5-21(6-11-24)18-34(19-22-7-12-25(39-2)13-8-22)40(36,37)29-14-9-23(16-27(29)31)15-26-28(17-20-3-4-20)32-33-30(26)35/h5-14,16,20H,3-4,15,17-19H2,1-2H3,(H2,32,33,35)
InChIKeyGFJHSGBCYRHICQ-UHFFFAOYSA-N
XLogP4.79
TPSA104.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(3-bromo-4-fluorophenyl)-5-(cyclopropylmethyl)-1H-pyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 162358442
2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 1165045
N-benzyl-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164875
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164989
N-[(4-fluorophenyl)methyl]-4-methoxy-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]benzenesulfonamide
CID 3184316
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 141361157
2-bromo-N-[(4-fluorophenyl)methyl]-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1164018
ethyl 4-[[(4-fluorophenyl)sulfonyl-[(4-methoxyphenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 126479519
4-[[3-(3-bromo-4-fluorophenyl)-5-ethyl-1H-pyrazol-4-yl]methyl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 162358540
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-4-methoxybenzenesulfonamide
CID 1168913
1-(cyclopropylmethyl)-4-methoxybenzene
CID 6422476
5-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difluorobenzamide
CID 12050379

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyclopropylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-[[3-(cyclopropylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (CID 162358494) is 4-[[3-(cyclopropylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[3-(cyclopropylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-[[3-(cyclopropylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(Cc3c(CC4CC4)[nH][nH]c3=O)cc2F)cc1.
What is the InChIKey of 4-[[3-(cyclopropylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is GFJHSGBCYRHICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O5S/c1-38-24-10-5-21(6-11-24)18-34(19-22-7-12-25(39-2)13-8-22)40(36,37)29-14-9-23(16-27(29)31)15-26-28(17-20-3-4-20)32-33-30(26)35/h5-14,16,20H,3-4,15,17-19H2,1-2H3,(H2,32,33,35).
What are the key properties of 4-[[3-(cyclopropylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide?
4-[[3-(cyclopropylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 565.67 g/mol, XLogP of 4.79, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyclopropylmethyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-2-fluoro-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 162358494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).