N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate

C17H15ClF3N2O7S- — CID 154478342

IUPACN-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate
SMILESCC(C)N(OCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/C17H16ClF3N2O7S/c1-10(2)23(31(26,27)28)29-9-11-7-13(4-5-15(11)22(24)25)30-16-6-3-12(8-14(16)18)17(19,20)21/h3-8,10H,9H2,1-2H3,(H,26,27,28)/p-1
InChIKeyPWVWUBFPMVTBPJ-UHFFFAOYSA-M
MW483.83 g/mol
LogP4.66
Rot. Bonds8

About N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate

N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate (PubChem CID 154478342) has the molecular formula C17H15ClF3N2O7S- and a molecular weight of 483.83 g/mol. Its IUPAC name is N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate.

Molecular Properties

Compound NameN-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate
PubChem CID154478342
Molecular FormulaC17H15ClF3N2O7S-
Molecular Weight483.83 g/mol
Exact Mass483.02
IUPAC NameN-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate
SMILESCC(C)N(OCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])S(=O)(=O)[O-]
InChIInChI=1S/C17H16ClF3N2O7S/c1-10(2)23(31(26,27)28)29-9-11-7-13(4-5-15(11)22(24)25)30-16-6-3-12(8-14(16)18)17(19,20)21/h3-8,10H,9H2,1-2H3,(H,26,27,28)/p-1
InChIKeyPWVWUBFPMVTBPJ-UHFFFAOYSA-M
XLogP4.66
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.83
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methanethiol
CID 88740449
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methyl-trimethylazanium iodide
CID 13239692
2-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methylsulfonyl]acetic acid
CID 13090722
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-N-methyl-3-nitrobenzenesulfonamide
CID 13472667
methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethoxyamino]acetate
CID 86740181
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
O-(2-chloroethyl) 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethanethioate
CID 88622484
5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(2-methoxypropyl)-2-nitroaniline
CID 139807741
N-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]sulfanyl-4-methoxy-N-methylbenzenesulfonamide
CID 13472670
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-(1-fluoroethyl)phosphinic acid
CID 70555374

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate?
The IUPAC name of N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate (CID 154478342) is N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate.
What is the SMILES notation for N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate?
The canonical SMILES for N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate is CC(C)N(OCc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-])S(=O)(=O)[O-].
What is the InChIKey of N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate?
The InChIKey is PWVWUBFPMVTBPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16ClF3N2O7S/c1-10(2)23(31(26,27)28)29-9-11-7-13(4-5-15(11)22(24)25)30-16-6-3-12(8-14(16)18)17(19,20)21/h3-8,10H,9H2,1-2H3,(H,26,27,28)/p-1.
What are the key properties of N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate?
N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate has a molecular weight of 483.83 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]methoxy]-N-propan-2-ylsulfamate is sourced from PubChem (CID 154478342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).