N-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

C25H27N3O6S2 — CID 5076103

IUPACN-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(OC)cc3)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C25H27N3O6S2/c1-4-35(29,30)27-20-9-5-18(6-10-20)24-17-25(19-7-11-21(33-2)12-8-19)28(26-24)36(31,32)23-15-13-22(34-3)14-16-23/h5-16,25,27H,4,17H2,1-3H3
InChIKeySORASUIESHJGFD-UHFFFAOYSA-N
MW529.64 g/mol
LogP4.01
Rot. Bonds9

About N-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide

N-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (PubChem CID 5076103) has the molecular formula C25H27N3O6S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is N-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
PubChem CID5076103
Molecular FormulaC25H27N3O6S2
Molecular Weight529.64 g/mol
Exact Mass529.13
IUPAC NameN-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(OC)cc3)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C25H27N3O6S2/c1-4-35(29,30)27-20-9-5-18(6-10-20)24-17-25(19-7-11-21(33-2)12-8-19)28(26-24)36(31,32)23-15-13-22(34-3)14-16-23/h5-16,25,27H,4,17H2,1-3H3
InChIKeySORASUIESHJGFD-UHFFFAOYSA-N
XLogP4.01
TPSA114.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043435
N-[4-[3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 3452935
N-[4-[(3R)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41029681
N-[4-[(3S)-2-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 99801464
N-[4-[3-(4-fluorophenyl)-2-(4-fluorophenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 5068618
N-[4-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-(2-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043485
N-[4-[(3R)-3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049255
(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 1022183
N-[4-[(3R)-2-(4-fluorophenyl)sulfonyl-3-(3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 96543097
3,5-bis(4-methoxyphenyl)-2-(4-nitrophenyl)sulfonyl-3,4-dihydropyrazole
CID 154637016
N-[2-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-phenyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 95789413
N-[4-[(3S)-3-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049263

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide (CID 5076103) is N-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccc(OC)cc3)C(c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of N-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
The InChIKey is SORASUIESHJGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O6S2/c1-4-35(29,30)27-20-9-5-18(6-10-20)24-17-25(19-7-11-21(33-2)12-8-19)28(26-24)36(31,32)23-15-13-22(34-3)14-16-23/h5-16,25,27H,4,17H2,1-3H3.
What are the key properties of N-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide?
N-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide has a molecular weight of 529.64 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 5076103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).