N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide

C16H10BrCl2F2N3O2S — CID 22206439

IUPACN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)c1ccc(F)c(F)c1
InChIInChI=1S/C16H10BrCl2F2N3O2S/c17-11-8-24(7-9-1-3-12(18)13(19)5-9)22-16(11)23-27(25,26)10-2-4-14(20)15(21)6-10/h1-6,8H,7H2,(H,22,23)
InChIKeyFWGLHNRWAMQQIH-UHFFFAOYSA-N
MW497.15 g/mol
LogP5.08
Rot. Bonds5

About N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide

N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide (PubChem CID 22206439) has the molecular formula C16H10BrCl2F2N3O2S and a molecular weight of 497.15 g/mol. Its IUPAC name is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide
PubChem CID22206439
Molecular FormulaC16H10BrCl2F2N3O2S
Molecular Weight497.15 g/mol
Exact Mass494.90
IUPAC NameN-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)c1ccc(F)c(F)c1
InChIInChI=1S/C16H10BrCl2F2N3O2S/c17-11-8-24(7-9-1-3-12(18)13(19)5-9)22-16(11)23-27(25,26)10-2-4-14(20)15(21)6-10/h1-6,8H,7H2,(H,22,23)
InChIKeyFWGLHNRWAMQQIH-UHFFFAOYSA-N
XLogP5.08
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.15
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide (CID 22206439) is N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide is O=S(=O)(Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Br)c1ccc(F)c(F)c1.
What is the InChIKey of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide?
The InChIKey is FWGLHNRWAMQQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl2F2N3O2S/c17-11-8-24(7-9-1-3-12(18)13(19)5-9)22-16(11)23-27(25,26)10-2-4-14(20)15(21)6-10/h1-6,8H,7H2,(H,22,23).
What are the key properties of N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide?
N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide has a molecular weight of 497.15 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 22206439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).