2-amino-3-bromo-N'-(5-chloro-2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)benzohydrazide

C17H16BrClF3N3O3S — CID 118042789

IUPAC2-amino-3-bromo-N'-(5-chloro-2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)benzohydrazide
SMILESCC(C)S(=O)(=O)c1ccc(Cl)cc1NNC(=O)c1cc(C(F)(F)F)cc(Br)c1N
InChIInChI=1S/C17H16BrClF3N3O3S/c1-8(2)29(27,28)14-4-3-10(19)7-13(14)24-25-16(26)11-5-9(17(20,21)22)6-12(18)15(11)23/h3-8,24H,23H2,1-2H3,(H,25,26)
InChIKeyPXBVWOXGGRJWLY-UHFFFAOYSA-N
MW514.75 g/mol
LogP4.64
Rot. Bonds5

About 2-amino-3-bromo-N'-(5-chloro-2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)benzohydrazide

2-amino-3-bromo-N'-(5-chloro-2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)benzohydrazide (PubChem CID 118042789) has the molecular formula C17H16BrClF3N3O3S and a molecular weight of 514.75 g/mol. Its IUPAC name is 2-amino-3-bromo-N'-(5-chloro-2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)benzohydrazide.

Molecular Properties

Compound Name2-amino-3-bromo-N'-(5-chloro-2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)benzohydrazide
PubChem CID118042789
Molecular FormulaC17H16BrClF3N3O3S
Molecular Weight514.75 g/mol
Exact Mass512.97
IUPAC Name2-amino-3-bromo-N'-(5-chloro-2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)benzohydrazide
SMILESCC(C)S(=O)(=O)c1ccc(Cl)cc1NNC(=O)c1cc(C(F)(F)F)cc(Br)c1N
InChIInChI=1S/C17H16BrClF3N3O3S/c1-8(2)29(27,28)14-4-3-10(19)7-13(14)24-25-16(26)11-5-9(17(20,21)22)6-12(18)15(11)23/h3-8,24H,23H2,1-2H3,(H,25,26)
InChIKeyPXBVWOXGGRJWLY-UHFFFAOYSA-N
XLogP4.64
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.75
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromo-N'-(5-chloro-2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)benzohydrazide?
The IUPAC name of 2-amino-3-bromo-N'-(5-chloro-2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)benzohydrazide (CID 118042789) is 2-amino-3-bromo-N'-(5-chloro-2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)benzohydrazide.
What is the SMILES notation for 2-amino-3-bromo-N'-(5-chloro-2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)benzohydrazide?
The canonical SMILES for 2-amino-3-bromo-N'-(5-chloro-2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)benzohydrazide is CC(C)S(=O)(=O)c1ccc(Cl)cc1NNC(=O)c1cc(C(F)(F)F)cc(Br)c1N.
What is the InChIKey of 2-amino-3-bromo-N'-(5-chloro-2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)benzohydrazide?
The InChIKey is PXBVWOXGGRJWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClF3N3O3S/c1-8(2)29(27,28)14-4-3-10(19)7-13(14)24-25-16(26)11-5-9(17(20,21)22)6-12(18)15(11)23/h3-8,24H,23H2,1-2H3,(H,25,26).
What are the key properties of 2-amino-3-bromo-N'-(5-chloro-2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)benzohydrazide?
2-amino-3-bromo-N'-(5-chloro-2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)benzohydrazide has a molecular weight of 514.75 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromo-N'-(5-chloro-2-propan-2-ylsulfonylphenyl)-5-(trifluoromethyl)benzohydrazide is sourced from PubChem (CID 118042789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).