N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,4-dimethoxybenzenesulfonamide

C27H29N3O7S — CID 71458607

IUPACN-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccc(OC)c(OC)c4)cc3)C2)cc1OC
InChIInChI=1S/C27H29N3O7S/c1-17(31)30-23(16-22(28-30)19-8-12-24(34-2)26(14-19)36-4)18-6-9-20(10-7-18)29-38(32,33)21-11-13-25(35-3)27(15-21)37-5/h6-15,23,29H,16H2,1-5H3
InChIKeySEKXMPPRABLNTQ-UHFFFAOYSA-N
MW539.61 g/mol
LogP4.22
Rot. Bonds9

About N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,4-dimethoxybenzenesulfonamide

N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 71458607) has the molecular formula C27H29N3O7S and a molecular weight of 539.61 g/mol. Its IUPAC name is N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID71458607
Molecular FormulaC27H29N3O7S
Molecular Weight539.61 g/mol
Exact Mass539.17
IUPAC NameN-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccc(OC)c(OC)c4)cc3)C2)cc1OC
InChIInChI=1S/C27H29N3O7S/c1-17(31)30-23(16-22(28-30)19-8-12-24(34-2)26(14-19)36-4)18-6-9-20(10-7-18)29-38(32,33)21-11-13-25(35-3)27(15-21)37-5/h6-15,23,29H,16H2,1-5H3
InChIKeySEKXMPPRABLNTQ-UHFFFAOYSA-N
XLogP4.22
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-(3,4-Dimethoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 2971684
N-[4-[2-benzoyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 4002152
4-[3-(3,4-Dimethoxyphenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 71597879
N-{4-[(3,4-Dimethoxy-benzylidene-hydrazinocarbonylmethyl)-phenethyl-sulfamoyl]-phenyl}-acetamide
CID 9594209
4-[3-(3,4-Dimethoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]benzenesulfonamide
CID 89758085
N-({N'-[(1E)-1-(3,4-Dimethoxyphenyl)ethylidene]hydrazinecarbonyl}methyl)-N-(4-methoxyphenyl)benzenesulfonamide
CID 5340498
N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 71449609
N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide
CID 71451435
N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 71451436
N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-2-bromo-4-(trifluoromethyl)benzenesulfonamide
CID 71456761
1-[3-(4-Aminophenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 71458610
N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-4-methylbenzenesulfonamide
CID 71462131

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,4-dimethoxybenzenesulfonamide (CID 71458607) is N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(C2=NN(C(C)=O)C(c3ccc(NS(=O)(=O)c4ccc(OC)c(OC)c4)cc3)C2)cc1OC.
What is the InChIKey of N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is SEKXMPPRABLNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O7S/c1-17(31)30-23(16-22(28-30)19-8-12-24(34-2)26(14-19)36-4)18-6-9-20(10-7-18)29-38(32,33)21-11-13-25(35-3)27(15-21)37-5/h6-15,23,29H,16H2,1-5H3.
What are the key properties of N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,4-dimethoxybenzenesulfonamide?
N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 539.61 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 71458607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).