1,2-dichloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[N-sulfinato-4-(trifluoromethoxy)anilino]ethyl]benzene

C20H20Cl2F3N2O5S- — CID 170430449

IUPAC1,2-dichloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[N-sulfinato-4-(trifluoromethoxy)anilino]ethyl]benzene
SMILESCC(C)(C)OC(=O)NCC(c1ccc(Cl)c(Cl)c1)N(c1ccc(OC(F)(F)F)cc1)S(=O)[O-]
InChIInChI=1S/C20H21Cl2F3N2O5S/c1-19(2,3)32-18(28)26-11-17(12-4-9-15(21)16(22)10-12)27(33(29)30)13-5-7-14(8-6-13)31-20(23,24)25/h4-10,17H,11H2,1-3H3,(H,26,28)(H,29,30)/p-1
InChIKeyGMLUMHVJHWPIGJ-UHFFFAOYSA-M
MW528.36 g/mol
LogP5.76
Rot. Bonds7

About 1,2-dichloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[N-sulfinato-4-(trifluoromethoxy)anilino]ethyl]benzene

1,2-dichloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[N-sulfinato-4-(trifluoromethoxy)anilino]ethyl]benzene (PubChem CID 170430449) has the molecular formula C20H20Cl2F3N2O5S- and a molecular weight of 528.36 g/mol. Its IUPAC name is 1,2-dichloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[N-sulfinato-4-(trifluoromethoxy)anilino]ethyl]benzene.

Molecular Properties

Compound Name1,2-dichloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[N-sulfinato-4-(trifluoromethoxy)anilino]ethyl]benzene
PubChem CID170430449
Molecular FormulaC20H20Cl2F3N2O5S-
Molecular Weight528.36 g/mol
Exact Mass527.04
IUPAC Name1,2-dichloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[N-sulfinato-4-(trifluoromethoxy)anilino]ethyl]benzene
SMILESCC(C)(C)OC(=O)NCC(c1ccc(Cl)c(Cl)c1)N(c1ccc(OC(F)(F)F)cc1)S(=O)[O-]
InChIInChI=1S/C20H21Cl2F3N2O5S/c1-19(2,3)32-18(28)26-11-17(12-4-9-15(21)16(22)10-12)27(33(29)30)13-5-7-14(8-6-13)31-20(23,24)25/h4-10,17H,11H2,1-3H3,(H,26,28)(H,29,30)/p-1
InChIKeyGMLUMHVJHWPIGJ-UHFFFAOYSA-M
XLogP5.76
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.36
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 171885432
tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate
CID 46413620
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
tert-butyl N-[2-(3,4-dichlorophenyl)-5-hydroxyhexyl]carbamate
CID 57151426
methyl (2R)-2-(3,4-dichlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]acetate
CID 171593332
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 59754625
tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 131742365
tert-butyl N-[1-(3,4-dichlorophenyl)ethylamino]carbamate
CID 107236972
(3,4-dichlorophenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628508
tert-butyl N-[(1S)-1-(3,4-dichlorophenyl)-3-hydroxypropyl]carbamate
CID 27281740
tert-butyl N-[1-(3,4-dichlorophenyl)-2-oxoethyl]carbamate
CID 147574745
[2-[1-(3,4-dichlorophenyl)ethyl]-5-methylpyrazol-3-yl] 4-(trifluoromethoxy)benzoate
CID 21314242

Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[N-sulfinato-4-(trifluoromethoxy)anilino]ethyl]benzene?
The IUPAC name of 1,2-dichloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[N-sulfinato-4-(trifluoromethoxy)anilino]ethyl]benzene (CID 170430449) is 1,2-dichloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[N-sulfinato-4-(trifluoromethoxy)anilino]ethyl]benzene.
What is the SMILES notation for 1,2-dichloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[N-sulfinato-4-(trifluoromethoxy)anilino]ethyl]benzene?
The canonical SMILES for 1,2-dichloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[N-sulfinato-4-(trifluoromethoxy)anilino]ethyl]benzene is CC(C)(C)OC(=O)NCC(c1ccc(Cl)c(Cl)c1)N(c1ccc(OC(F)(F)F)cc1)S(=O)[O-].
What is the InChIKey of 1,2-dichloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[N-sulfinato-4-(trifluoromethoxy)anilino]ethyl]benzene?
The InChIKey is GMLUMHVJHWPIGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21Cl2F3N2O5S/c1-19(2,3)32-18(28)26-11-17(12-4-9-15(21)16(22)10-12)27(33(29)30)13-5-7-14(8-6-13)31-20(23,24)25/h4-10,17H,11H2,1-3H3,(H,26,28)(H,29,30)/p-1.
What are the key properties of 1,2-dichloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[N-sulfinato-4-(trifluoromethoxy)anilino]ethyl]benzene?
1,2-dichloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[N-sulfinato-4-(trifluoromethoxy)anilino]ethyl]benzene has a molecular weight of 528.36 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-[N-sulfinato-4-(trifluoromethoxy)anilino]ethyl]benzene is sourced from PubChem (CID 170430449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).