N-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline

C19H19F3N2O5S — CID 5107933

IUPACN-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline
SMILESCC(C)(C)c1ccc(S(=O)(=O)C(=CNc2ccc(OC(F)(F)F)cc2)[N+](=O)[O-])cc1
InChIInChI=1S/C19H19F3N2O5S/c1-18(2,3)13-4-10-16(11-5-13)30(27,28)17(24(25)26)12-23-14-6-8-15(9-7-14)29-19(20,21)22/h4-12,23H,1-3H3
InChIKeyZMNPLBNHWMWNOC-UHFFFAOYSA-N
MW444.43 g/mol
LogP4.84
Rot. Bonds6

About N-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline

N-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline (PubChem CID 5107933) has the molecular formula C19H19F3N2O5S and a molecular weight of 444.43 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline
PubChem CID5107933
Molecular FormulaC19H19F3N2O5S
Molecular Weight444.43 g/mol
Exact Mass444.10
IUPAC NameN-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline
SMILESCC(C)(C)c1ccc(S(=O)(=O)C(=CNc2ccc(OC(F)(F)F)cc2)[N+](=O)[O-])cc1
InChIInChI=1S/C19H19F3N2O5S/c1-18(2,3)13-4-10-16(11-5-13)30(27,28)17(24(25)26)12-23-14-6-8-15(9-7-14)29-19(20,21)22/h4-12,23H,1-3H3
InChIKeyZMNPLBNHWMWNOC-UHFFFAOYSA-N
XLogP4.84
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 54.84
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'}

Analyze N-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline
CID 51419330
N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline
CID 1487291
N-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline
CID 3561551
4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide
CID 6289828
methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-methoxyanilino)prop-2-enoate
CID 75527580
methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate
CID 75527587
methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-ethoxyanilino)prop-2-enoate
CID 75527582
N-tert-butyl-4-[4-(trifluoromethoxy)phenyl]sulfonylaniline
CID 22358258
N-[2-(4-tert-butylphenyl)sulfonyl-4-[4-(trifluoromethoxy)phenyl]phenyl]-1,1,1-trifluoromethanesulfonamide
CID 51353464
(3R)-3-[(E)-1-nitro-2-[4-(trifluoromethoxy)anilino]ethenyl]-3H-2-benzofuran-1-one
CID 40513196
N-prop-1-enyl-4-(trifluoromethoxy)aniline
CID 173173563
N-[(Z)-2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethyl)pyridin-2-amine
CID 98090196

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline?
The IUPAC name of N-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline (CID 5107933) is N-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline is CC(C)(C)c1ccc(S(=O)(=O)C(=CNc2ccc(OC(F)(F)F)cc2)[N+](=O)[O-])cc1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline?
The InChIKey is ZMNPLBNHWMWNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5S/c1-18(2,3)13-4-10-16(11-5-13)30(27,28)17(24(25)26)12-23-14-6-8-15(9-7-14)29-19(20,21)22/h4-12,23H,1-3H3.
What are the key properties of N-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline?
N-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline has a molecular weight of 444.43 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 5107933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).