N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide

C23H18Br2ClN3O3S — CID 10770059

IUPACN-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide
SMILESCC(=O)N1N=C(c2ccc(NS(=O)(=O)c3cc(Br)ccc3Br)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C23H18Br2ClN3O3S/c1-14(30)29-22(16-2-7-18(26)8-3-16)13-21(27-29)15-4-9-19(10-5-15)28-33(31,32)23-12-17(24)6-11-20(23)25/h2-12,22,28H,13H2,1H3
InChIKeyUTLHJRPHEQSBER-UHFFFAOYSA-N
MW611.74 g/mol
LogP6.36
Rot. Bonds5

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

N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide (PubChem CID 10770059) has the molecular formula C23H18Br2ClN3O3S and a molecular weight of 611.74 g/mol. Its IUPAC name is N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide
PubChem CID10770059
Molecular FormulaC23H18Br2ClN3O3S
Molecular Weight611.74 g/mol
Exact Mass608.91
IUPAC NameN-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide
SMILESCC(=O)N1N=C(c2ccc(NS(=O)(=O)c3cc(Br)ccc3Br)cc2)CC1c1ccc(Cl)cc1
InChIInChI=1S/C23H18Br2ClN3O3S/c1-14(30)29-22(16-2-7-18(26)8-3-16)13-21(27-29)15-4-9-19(10-5-15)28-33(31,32)23-12-17(24)6-11-20(23)25/h2-12,22,28H,13H2,1H3
InChIKeyUTLHJRPHEQSBER-UHFFFAOYSA-N
XLogP6.36
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide?
The IUPAC name of N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide (CID 10770059) is N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide.
What is the SMILES notation for N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide?
The canonical SMILES for N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide is CC(=O)N1N=C(c2ccc(NS(=O)(=O)c3cc(Br)ccc3Br)cc2)CC1c1ccc(Cl)cc1.
What is the InChIKey of N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide?
The InChIKey is UTLHJRPHEQSBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2ClN3O3S/c1-14(30)29-22(16-2-7-18(26)8-3-16)13-21(27-29)15-4-9-19(10-5-15)28-33(31,32)23-12-17(24)6-11-20(23)25/h2-12,22,28H,13H2,1H3.
What are the key properties of N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide?
N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide has a molecular weight of 611.74 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]phenyl]-2,5-dibromobenzenesulfonamide is sourced from PubChem (CID 10770059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).