N-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide

C21H18ClN3O3S2 — CID 4575263

IUPACN-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide
SMILESCC(=O)N1N=C(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1c1cccs1
InChIInChI=1S/C21H18ClN3O3S2/c1-14(26)25-20(21-3-2-12-29-21)13-19(23-25)15-4-8-17(9-5-15)24-30(27,28)18-10-6-16(22)7-11-18/h2-12,20,24H,13H2,1H3
InChIKeyUQNCMXSCRPYJES-UHFFFAOYSA-N
MW459.98 g/mol
LogP4.90
Rot. Bonds5

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

N-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide (PubChem CID 4575263) has the molecular formula C21H18ClN3O3S2 and a molecular weight of 459.98 g/mol. Its IUPAC name is N-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide
PubChem CID4575263
Molecular FormulaC21H18ClN3O3S2
Molecular Weight459.98 g/mol
Exact Mass459.05
IUPAC NameN-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide
SMILESCC(=O)N1N=C(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1c1cccs1
InChIInChI=1S/C21H18ClN3O3S2/c1-14(26)25-20(21-3-2-12-29-21)13-19(23-25)15-4-8-17(9-5-15)24-30(27,28)18-10-6-16(22)7-11-18/h2-12,20,24H,13H2,1H3
InChIKeyUQNCMXSCRPYJES-UHFFFAOYSA-N
XLogP4.90
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.98
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]phenyl]-4-chlorobenzenesulfonamide
CID 41168401
1-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 18359788
(3S)-5-(4-chlorophenyl)-2-methylsulfonyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 949479
N-[4-[(3R)-2-benzoyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41043898
1-(3-thiophen-2-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 47087854
N-[3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40819667
N-[4-[2-acetyl-3-(2-nitrophenyl)-3,4-dihydropyrazol-5-yl]phenyl]benzenesulfonamide
CID 15176600
N-[4-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]-4-fluorobenzenesulfonamide
CID 71060265
N-[4-[2-(3-chlorophenyl)sulfonyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 91653552
N-[4-[2-(benzenesulfonyl)-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 42956565
N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide
CID 10770059
1-[5-(4-chlorophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 14741508

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide?
The IUPAC name of N-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide (CID 4575263) is N-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide is CC(=O)N1N=C(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)CC1c1cccs1.
What is the InChIKey of N-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide?
The InChIKey is UQNCMXSCRPYJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O3S2/c1-14(26)25-20(21-3-2-12-29-21)13-19(23-25)15-4-8-17(9-5-15)24-30(27,28)18-10-6-16(22)7-11-18/h2-12,20,24H,13H2,1H3.
What are the key properties of N-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide?
N-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide has a molecular weight of 459.98 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 4575263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).