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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Related Compounds

3-Bromo-N-{[4-methanesulfonyl-2-(trifluoromethyl)phenyl]methyl}pyridin-2-amine
CID 135335667
N-[(4-bromophenyl)methyl]-5-methylsulfonyl-pyridin-2-amine
CID 511954
4-bromo-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide
CID 139196521
1-[[2-Bromo-4-(trifluoromethyl)phenyl]sulfonylmethyl]pyridin-1-ium-2-amine bromide
CID 21495109
2-(4-bromophenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)pyridin-2-yl]propanamide
CID 58198619
N-[2-(benzenesulfonyl)-2-[3-(trifluoromethyl)phenyl]sulfonylethenyl]-5-bromopyridin-2-amine
CID 88658396
6-bromo-N-[4-(difluoromethylsulfonyl)-2-pyridinyl]-4-methylpyridin-2-amine
CID 89158881
3-bromo-N-[[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine
CID 135283247
N-(2-bromo-4-methylsulfonylphenyl)-4-(trifluoromethyl)pyridin-2-amine
CID 155342991
N-[4-(4-bromophenyl)sulfonylcyclohexyl]-5-(trifluoromethyl)pyridin-2-amine
CID 164878102
3-bromo-4-methyl-N-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]pyridin-2-amine
CID 175068654
C14H9ClF3N3O4S
CID 4535281

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).