propan-2-yl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate

C18H16ClF3N2O6S — CID 50893649

IUPACpropan-2-yl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate
SMILESCC(C)OC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16ClF3N2O6S/c1-11(2)30-17(25)10-23(15-9-12(18(20,21)22)7-8-13(15)19)31(28,29)16-6-4-3-5-14(16)24(26)27/h3-9,11H,10H2,1-2H3
InChIKeyNWCIXNVFBAJCSM-UHFFFAOYSA-N
MW480.85 g/mol
LogP4.41
Rot. Bonds7

About propan-2-yl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate

propan-2-yl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate (PubChem CID 50893649) has the molecular formula C18H16ClF3N2O6S and a molecular weight of 480.85 g/mol. Its IUPAC name is propan-2-yl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate
PubChem CID50893649
Molecular FormulaC18H16ClF3N2O6S
Molecular Weight480.85 g/mol
Exact Mass480.04
IUPAC Namepropan-2-yl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate
SMILESCC(C)OC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H16ClF3N2O6S/c1-11(2)30-17(25)10-23(15-9-12(18(20,21)22)7-8-13(15)19)31(28,29)16-6-4-3-5-14(16)24(26)27/h3-9,11H,10H2,1-2H3
InChIKeyNWCIXNVFBAJCSM-UHFFFAOYSA-N
XLogP4.41
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.85
LogP ≤ 54.41
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate?
The IUPAC name of propan-2-yl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate (CID 50893649) is propan-2-yl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for propan-2-yl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate?
The canonical SMILES for propan-2-yl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate is CC(C)OC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate?
The InChIKey is NWCIXNVFBAJCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O6S/c1-11(2)30-17(25)10-23(15-9-12(18(20,21)22)7-8-13(15)19)31(28,29)16-6-4-3-5-14(16)24(26)27/h3-9,11H,10H2,1-2H3.
What are the key properties of propan-2-yl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate?
propan-2-yl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate has a molecular weight of 480.85 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-chloro-N-(2-nitrophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 50893649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).