4-chloro-N-[4-[3-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide

C25H26ClN3O3S — CID 71085024

IUPAC4-chloro-N-[4-[3-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc(C2CC(c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)=NN2C(C)C)cc1
InChIInChI=1S/C25H26ClN3O3S/c1-17(2)29-25(19-6-12-22(32-3)13-7-19)16-24(27-29)18-4-10-21(11-5-18)28-33(30,31)23-14-8-20(26)9-15-23/h4-15,17,25,28H,16H2,1-3H3
InChIKeyKYTIYDQIXKGVBJ-UHFFFAOYSA-N
MW484.02 g/mol
LogP5.71
Rot. Bonds7

About 4-chloro-N-[4-[3-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide

4-chloro-N-[4-[3-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide (PubChem CID 71085024) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is 4-chloro-N-[4-[3-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-[3-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
PubChem CID71085024
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Name4-chloro-N-[4-[3-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
SMILESCOc1ccc(C2CC(c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)=NN2C(C)C)cc1
InChIInChI=1S/C25H26ClN3O3S/c1-17(2)29-25(19-6-12-22(32-3)13-7-19)16-24(27-29)18-4-10-21(11-5-18)28-33(30,31)23-14-8-20(26)9-15-23/h4-15,17,25,28H,16H2,1-3H3
InChIKeyKYTIYDQIXKGVBJ-UHFFFAOYSA-N
XLogP5.71
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[4-[5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]benzenesulfonamide
CID 10527153
4-chloro-N-(4-methoxyphenyl)benzenesulfonamide
CID 722849
3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 3838829
(3R)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 41056967
N-[4-[3-(4-methoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 5076103
N-[4-[(3S)-3-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049263
3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 46502755
(3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7277243
4-[5-[4-[(4-chlorophenyl)sulfonylmethyl]phenyl]-2-propan-2-yl-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CID 160504829
4-chloro-N-[4-[4-(4-methoxyphenyl)pyrazol-1-yl]phenyl]benzenesulfonamide
CID 4149169
N-[4-[(3S)-2-(4-methoxyphenyl)sulfonyl-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043435
N-[4-[(3R)-3-(4-fluorophenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 41049255

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[3-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-[3-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide (CID 71085024) is 4-chloro-N-[4-[3-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-[3-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-[3-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide is COc1ccc(C2CC(c3ccc(NS(=O)(=O)c4ccc(Cl)cc4)cc3)=NN2C(C)C)cc1.
What is the InChIKey of 4-chloro-N-[4-[3-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
The InChIKey is KYTIYDQIXKGVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-17(2)29-25(19-6-12-22(32-3)13-7-19)16-24(27-29)18-4-10-21(11-5-18)28-33(30,31)23-14-8-20(26)9-15-23/h4-15,17,25,28H,16H2,1-3H3.
What are the key properties of 4-chloro-N-[4-[3-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide?
4-chloro-N-[4-[3-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide has a molecular weight of 484.02 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[3-(4-methoxyphenyl)-2-propan-2-yl-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 71085024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).