N-[(E)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline

C20H18F6N2O4S — CID 6030682

IUPACN-[(E)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline
SMILESCC(C)(C)c1ccc(S(=O)(=O)/C(=C/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[N+](=O)[O-])cc1
InChIInChI=1S/C20H18F6N2O4S/c1-18(2,3)12-4-6-16(7-5-12)33(31,32)17(28(29)30)11-27-15-9-13(19(21,22)23)8-14(10-15)20(24,25)26/h4-11,27H,1-3H3/b17-11+
InChIKeyQWSIHJOWAUEGAC-GZTJUZNOSA-N
MW496.43 g/mol
LogP5.98
Rot. Bonds5

About N-[(E)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline

N-[(E)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline (PubChem CID 6030682) has the molecular formula C20H18F6N2O4S and a molecular weight of 496.43 g/mol. Its IUPAC name is N-[(E)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(E)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline
PubChem CID6030682
Molecular FormulaC20H18F6N2O4S
Molecular Weight496.43 g/mol
Exact Mass496.09
IUPAC NameN-[(E)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline
SMILESCC(C)(C)c1ccc(S(=O)(=O)/C(=C/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[N+](=O)[O-])cc1
InChIInChI=1S/C20H18F6N2O4S/c1-18(2,3)12-4-6-16(7-5-12)33(31,32)17(28(29)30)11-27-15-9-13(19(21,22)23)8-14(10-15)20(24,25)26/h4-11,27H,1-3H3/b17-11+
InChIKeyQWSIHJOWAUEGAC-GZTJUZNOSA-N
XLogP5.98
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.43
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline
CID 3788859
N-[(Z)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline
CID 51419330
N-[2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethoxy)aniline
CID 5107933
N-[2-(4-methylphenyl)sulfonyl-2-nitroethenyl]-5-(trifluoromethyl)pyridin-2-amine
CID 4598760
N-[(Z)-2-(4-bromophenyl)sulfonyl-2-nitroethenyl]-4-(trifluoromethyl)pyridin-2-amine
CID 98090196
3-[3,5-bis(trifluoromethyl)anilino]-2-(4-fluorophenyl)sulfonylprop-2-enenitrile
CID 3831652
N-[2-(benzenesulfonyl)-2-nitroethenyl]-4-chloroaniline
CID 3561551
N-[(E)-2-(benzenesulfonyl)-2-nitroethenyl]-4-methoxyaniline
CID 1487291
4-[[(E)-2-(benzenesulfonyl)-2-nitroethenyl]amino]-N,N-dimethylbenzenesulfonamide
CID 6289828
ethyl 3-[3,5-bis(trifluoromethyl)anilino]-2-nitroprop-2-enoate
CID 3811461
(E)-3-[3,5-bis(trifluoromethyl)anilino]-2-methylsulfonylprop-2-enenitrile
CID 134100309
methyl (Z)-2-(4-tert-butylphenyl)sulfonyl-3-(4-fluoroanilino)prop-2-enoate
CID 75527587

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline?
The IUPAC name of N-[(E)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline (CID 6030682) is N-[(E)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for N-[(E)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for N-[(E)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline is CC(C)(C)c1ccc(S(=O)(=O)/C(=C/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline?
The InChIKey is QWSIHJOWAUEGAC-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H18F6N2O4S/c1-18(2,3)12-4-6-16(7-5-12)33(31,32)17(28(29)30)11-27-15-9-13(19(21,22)23)8-14(10-15)20(24,25)26/h4-11,27H,1-3H3/b17-11+.
What are the key properties of N-[(E)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline?
N-[(E)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline has a molecular weight of 496.43 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(4-tert-butylphenyl)sulfonyl-2-nitroethenyl]-3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 6030682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).