N-[(Z)-2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethyl)pyridin-2-amine

C14H9BrF3N3O4S — CID 98090196

IUPACN-[(Z)-2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethyl)pyridin-2-amine
SMILESO=[N+]([O-])/C(=C/Nc1cc(C(F)(F)F)ccn1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H9BrF3N3O4S/c15-10-1-3-11(4-2-10)26(24,25)13(21(22)23)8-20-12-7-9(5-6-19-12)14(16,17)18/h1-8H,(H,19,20)/b13-8-
InChIKeyVLZHBARAAOUFBB-JYRVWZFOSA-N
MW452.21 g/mol
LogP3.82
Rot. Bonds5

About N-[(Z)-2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethyl)pyridin-2-amine

N-[(Z)-2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethyl)pyridin-2-amine (PubChem CID 98090196) has the molecular formula C14H9BrF3N3O4S and a molecular weight of 452.21 g/mol. Its IUPAC name is N-[(Z)-2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethyl)pyridin-2-amine
PubChem CID98090196
Molecular FormulaC14H9BrF3N3O4S
Molecular Weight452.21 g/mol
Exact Mass450.94
IUPAC NameN-[(Z)-2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethyl)pyridin-2-amine
SMILESO=[N+]([O-])/C(=C/Nc1cc(C(F)(F)F)ccn1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H9BrF3N3O4S/c15-10-1-3-11(4-2-10)26(24,25)13(21(22)23)8-20-12-7-9(5-6-19-12)14(16,17)18/h1-8H,(H,19,20)/b13-8-
InChIKeyVLZHBARAAOUFBB-JYRVWZFOSA-N
XLogP3.82
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.21
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 N-[(Z)-2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(Z)-2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethyl)pyridin-2-amine (CID 98090196) is N-[(Z)-2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(Z)-2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(Z)-2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethyl)pyridin-2-amine is O=[N+]([O-])/C(=C/Nc1cc(C(F)(F)F)ccn1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[(Z)-2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethyl)pyridin-2-amine?
The InChIKey is VLZHBARAAOUFBB-JYRVWZFOSA-N. The full InChI is InChI=1S/C14H9BrF3N3O4S/c15-10-1-3-11(4-2-10)26(24,25)13(21(22)23)8-20-12-7-9(5-6-19-12)14(16,17)18/h1-8H,(H,19,20)/b13-8-.
What are the key properties of N-[(Z)-2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethyl)pyridin-2-amine?
N-[(Z)-2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethyl)pyridin-2-amine has a molecular weight of 452.21 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 98090196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).