(4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate

C19H12F2N2O6S — CID 42938679

IUPAC(4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C19H12F2N2O6S/c20-17-9-8-16(11-18(17)21)30(27,28)22-13-3-1-2-12(10-13)19(24)29-15-6-4-14(5-7-15)23(25)26/h1-11,22H
InChIKeyHDTUIUBMNJUQDS-UHFFFAOYSA-N
MW434.38 g/mol
LogP3.89
Rot. Bonds6

About (4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate

(4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate (PubChem CID 42938679) has the molecular formula C19H12F2N2O6S and a molecular weight of 434.38 g/mol. Its IUPAC name is (4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name(4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
PubChem CID42938679
Molecular FormulaC19H12F2N2O6S
Molecular Weight434.38 g/mol
Exact Mass434.04
IUPAC Name(4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1
InChIInChI=1S/C19H12F2N2O6S/c20-17-9-8-16(11-18(17)21)30(27,28)22-13-3-1-2-12(10-13)19(24)29-15-6-4-14(5-7-15)23(25)26/h1-11,22H
InChIKeyHDTUIUBMNJUQDS-UHFFFAOYSA-N
XLogP3.89
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.38
LogP ≤ 53.89
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid
CID 1116085
(3,4-difluorophenyl) 3-nitrobenzoate
CID 8751762
3-[(4-nitrophenyl)sulfonylamino]benzoic acid
CID 7938678
3-[(4-fluoro-3-nitrophenyl)sulfonylamino]benzoic acid
CID 45407612
[4-[(3-nitrophenyl)sulfonylamino]phenyl] 4-methylbenzoate
CID 2888384
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-[(3,4-difluorophenyl)sulfonylamino]benzoate
CID 2086829
3-[(3,4-difluorophenyl)sulfonylamino]benzenecarbothioamide
CID 43167034
phenyl 3-[(4-methylphenyl)sulfonylamino]benzoate
CID 71676330
N,N-dimethyl-3-[(4-nitrophenyl)sulfonylamino]benzamide
CID 24629243
3-[(3-nitrophenyl)sulfonylamino]benzoate
CID 7452082
3-[(3,4-difluorophenyl)sulfonylamino]-N-(4-ethoxyphenyl)benzamide
CID 5061186
(4-nitrophenyl) 3-(azepan-1-ylsulfonyl)benzoate
CID 7900975

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The IUPAC name of (4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate (CID 42938679) is (4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate.
What is the SMILES notation for (4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The canonical SMILES for (4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(NS(=O)(=O)c2ccc(F)c(F)c2)c1.
What is the InChIKey of (4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
The InChIKey is HDTUIUBMNJUQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N2O6S/c20-17-9-8-16(11-18(17)21)30(27,28)22-13-3-1-2-12(10-13)19(24)29-15-6-4-14(5-7-15)23(25)26/h1-11,22H.
What are the key properties of (4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate?
(4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate has a molecular weight of 434.38 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 3-[(3,4-difluorophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 42938679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).