4-(4-bromo-5-chloro-3-methylpyrazol-1-yl)-N-(4-chlorophenyl)benzenesulfonamide

C16H12BrCl2N3O2S — CID 155559305

IUPAC4-(4-bromo-5-chloro-3-methylpyrazol-1-yl)-N-(4-chlorophenyl)benzenesulfonamide
SMILESCc1nn(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c(Cl)c1Br
InChIInChI=1S/C16H12BrCl2N3O2S/c1-10-15(17)16(19)22(20-10)13-6-8-14(9-7-13)25(23,24)21-12-4-2-11(18)3-5-12/h2-9,21H,1H3
InChIKeyNVFQFCCEYBFEEP-UHFFFAOYSA-N
MW461.17 g/mol
LogP5.05
Rot. Bonds4

About 4-(4-bromo-5-chloro-3-methylpyrazol-1-yl)-N-(4-chlorophenyl)benzenesulfonamide

4-(4-bromo-5-chloro-3-methylpyrazol-1-yl)-N-(4-chlorophenyl)benzenesulfonamide (PubChem CID 155559305) has the molecular formula C16H12BrCl2N3O2S and a molecular weight of 461.17 g/mol. Its IUPAC name is 4-(4-bromo-5-chloro-3-methylpyrazol-1-yl)-N-(4-chlorophenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-bromo-5-chloro-3-methylpyrazol-1-yl)-N-(4-chlorophenyl)benzenesulfonamide
PubChem CID155559305
Molecular FormulaC16H12BrCl2N3O2S
Molecular Weight461.17 g/mol
Exact Mass458.92
IUPAC Name4-(4-bromo-5-chloro-3-methylpyrazol-1-yl)-N-(4-chlorophenyl)benzenesulfonamide
SMILESCc1nn(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c(Cl)c1Br
InChIInChI=1S/C16H12BrCl2N3O2S/c1-10-15(17)16(19)22(20-10)13-6-8-14(9-7-13)25(23,24)21-12-4-2-11(18)3-5-12/h2-9,21H,1H3
InChIKeyNVFQFCCEYBFEEP-UHFFFAOYSA-N
XLogP5.05
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.17
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-5-chloro-3-methylpyrazol-1-yl)-N-(4-chlorophenyl)benzenesulfonamide?
The IUPAC name of 4-(4-bromo-5-chloro-3-methylpyrazol-1-yl)-N-(4-chlorophenyl)benzenesulfonamide (CID 155559305) is 4-(4-bromo-5-chloro-3-methylpyrazol-1-yl)-N-(4-chlorophenyl)benzenesulfonamide.
What is the SMILES notation for 4-(4-bromo-5-chloro-3-methylpyrazol-1-yl)-N-(4-chlorophenyl)benzenesulfonamide?
The canonical SMILES for 4-(4-bromo-5-chloro-3-methylpyrazol-1-yl)-N-(4-chlorophenyl)benzenesulfonamide is Cc1nn(-c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c(Cl)c1Br.
What is the InChIKey of 4-(4-bromo-5-chloro-3-methylpyrazol-1-yl)-N-(4-chlorophenyl)benzenesulfonamide?
The InChIKey is NVFQFCCEYBFEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrCl2N3O2S/c1-10-15(17)16(19)22(20-10)13-6-8-14(9-7-13)25(23,24)21-12-4-2-11(18)3-5-12/h2-9,21H,1H3.
What are the key properties of 4-(4-bromo-5-chloro-3-methylpyrazol-1-yl)-N-(4-chlorophenyl)benzenesulfonamide?
4-(4-bromo-5-chloro-3-methylpyrazol-1-yl)-N-(4-chlorophenyl)benzenesulfonamide has a molecular weight of 461.17 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-5-chloro-3-methylpyrazol-1-yl)-N-(4-chlorophenyl)benzenesulfonamide is sourced from PubChem (CID 155559305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).