1-[(4-bromo-2-chlorophenyl)methyl]-3-methyl-N-[(E)-2-phenylethenyl]sulfonylindazole-6-carboxamide

C24H19BrClN3O3S — CID 22388328

IUPAC1-[(4-bromo-2-chlorophenyl)methyl]-3-methyl-N-[(E)-2-phenylethenyl]sulfonylindazole-6-carboxamide
SMILESCc1nn(Cc2ccc(Br)cc2Cl)c2cc(C(=O)NS(=O)(=O)/C=C/c3ccccc3)ccc12
InChIInChI=1S/C24H19BrClN3O3S/c1-16-21-10-8-18(24(30)28-33(31,32)12-11-17-5-3-2-4-6-17)13-23(21)29(27-16)15-19-7-9-20(25)14-22(19)26/h2-14H,15H2,1H3,(H,28,30)/b12-11+
InChIKeyKBCMNTFIQNRFTC-VAWYXSNFSA-N
MW544.86 g/mol
LogP5.54
Rot. Bonds6

About 1-[(4-bromo-2-chlorophenyl)methyl]-3-methyl-N-[(E)-2-phenylethenyl]sulfonylindazole-6-carboxamide

1-[(4-bromo-2-chlorophenyl)methyl]-3-methyl-N-[(E)-2-phenylethenyl]sulfonylindazole-6-carboxamide (PubChem CID 22388328) has the molecular formula C24H19BrClN3O3S and a molecular weight of 544.86 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenyl)methyl]-3-methyl-N-[(E)-2-phenylethenyl]sulfonylindazole-6-carboxamide.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenyl)methyl]-3-methyl-N-[(E)-2-phenylethenyl]sulfonylindazole-6-carboxamide
PubChem CID22388328
Molecular FormulaC24H19BrClN3O3S
Molecular Weight544.86 g/mol
Exact Mass543.00
IUPAC Name1-[(4-bromo-2-chlorophenyl)methyl]-3-methyl-N-[(E)-2-phenylethenyl]sulfonylindazole-6-carboxamide
SMILESCc1nn(Cc2ccc(Br)cc2Cl)c2cc(C(=O)NS(=O)(=O)/C=C/c3ccccc3)ccc12
InChIInChI=1S/C24H19BrClN3O3S/c1-16-21-10-8-18(24(30)28-33(31,32)12-11-17-5-3-2-4-6-17)13-23(21)29(27-16)15-19-7-9-20(25)14-22(19)26/h2-14H,15H2,1H3,(H,28,30)/b12-11+
InChIKeyKBCMNTFIQNRFTC-VAWYXSNFSA-N
XLogP5.54
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.86
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(benzenesulfonyl)-1-[(2-chloro-4-phenylphenyl)methyl]-3-methylindazole-6-carboxamide
CID 22388440
3-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-N-[(E)-pent-1-enyl]sulfonylbenzimidazole-5-carboxamide
CID 11306802
3-[(2-chloro-4-phenylmethoxyphenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylbenzimidazole-5-carboxamide
CID 22508672
4-bromo-2-chloro-N-(2-pyridin-3-ylethenylsulfonyl)benzamide
CID 68978371
4-chloro-2-methyl-N-(2-phenylethenylsulfonyl)benzamide
CID 69433232
3-[(2,4-dichlorophenyl)methyl]-2-methyl-N-[(E)-2-phenylethenyl]sulfonylimidazo[4,5-b]pyridine-5-carboxamide
CID 22388026
3-[(4-bromo-2-chlorophenyl)methyl]-N-(4-ethenylphenyl)sulfonyl-2-methylbenzimidazole-5-carboxamide
CID 18467524
[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid
CID 68550099
3-[[2-chloro-4-(2-phenylethenyl)phenyl]methyl]-2-methyl-N-(4-methylphenyl)sulfonylbenzimidazole-5-carboxamide
CID 54153744
1-[(2,4-dichlorophenyl)methyl]-3-ethylindazole-6-carboxylic acid
CID 22387827
1-[(2,4-dichlorophenyl)methyl]-3,6-dimethylindazole
CID 143192052
3-[1-(2-chlorophenyl)-3-phenylprop-2-enyl]-2-methyl-N-pent-1-enylsulfonylbenzimidazole-5-carboxamide
CID 70162792

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-3-methyl-N-[(E)-2-phenylethenyl]sulfonylindazole-6-carboxamide?
The IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-3-methyl-N-[(E)-2-phenylethenyl]sulfonylindazole-6-carboxamide (CID 22388328) is 1-[(4-bromo-2-chlorophenyl)methyl]-3-methyl-N-[(E)-2-phenylethenyl]sulfonylindazole-6-carboxamide.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenyl)methyl]-3-methyl-N-[(E)-2-phenylethenyl]sulfonylindazole-6-carboxamide?
The canonical SMILES for 1-[(4-bromo-2-chlorophenyl)methyl]-3-methyl-N-[(E)-2-phenylethenyl]sulfonylindazole-6-carboxamide is Cc1nn(Cc2ccc(Br)cc2Cl)c2cc(C(=O)NS(=O)(=O)/C=C/c3ccccc3)ccc12.
What is the InChIKey of 1-[(4-bromo-2-chlorophenyl)methyl]-3-methyl-N-[(E)-2-phenylethenyl]sulfonylindazole-6-carboxamide?
The InChIKey is KBCMNTFIQNRFTC-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H19BrClN3O3S/c1-16-21-10-8-18(24(30)28-33(31,32)12-11-17-5-3-2-4-6-17)13-23(21)29(27-16)15-19-7-9-20(25)14-22(19)26/h2-14H,15H2,1H3,(H,28,30)/b12-11+.
What are the key properties of 1-[(4-bromo-2-chlorophenyl)methyl]-3-methyl-N-[(E)-2-phenylethenyl]sulfonylindazole-6-carboxamide?
1-[(4-bromo-2-chlorophenyl)methyl]-3-methyl-N-[(E)-2-phenylethenyl]sulfonylindazole-6-carboxamide has a molecular weight of 544.86 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenyl)methyl]-3-methyl-N-[(E)-2-phenylethenyl]sulfonylindazole-6-carboxamide is sourced from PubChem (CID 22388328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).