methyl N-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]carbamate

C15H13F2N3O5S — CID 2095260

IUPACmethyl N-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]carbamate
SMILESCOC(=O)NNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H13F2N3O5S/c1-25-15(22)19-18-14(21)9-2-4-10(5-3-9)20-26(23,24)11-6-7-12(16)13(17)8-11/h2-8,20H,1H3,(H,18,21)(H,19,22)
InChIKeyOWXPWYMVAJJKRT-UHFFFAOYSA-N
MW385.35 g/mol
LogP1.77
Rot. Bonds4

About methyl N-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]carbamate

methyl N-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]carbamate (PubChem CID 2095260) has the molecular formula C15H13F2N3O5S and a molecular weight of 385.35 g/mol. Its IUPAC name is methyl N-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]carbamate
PubChem CID2095260
Molecular FormulaC15H13F2N3O5S
Molecular Weight385.35 g/mol
Exact Mass385.05
IUPAC Namemethyl N-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]carbamate
SMILESCOC(=O)NNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C15H13F2N3O5S/c1-25-15(22)19-18-14(21)9-2-4-10(5-3-9)20-26(23,24)11-6-7-12(16)13(17)8-11/h2-8,20H,1H3,(H,18,21)(H,19,22)
InChIKeyOWXPWYMVAJJKRT-UHFFFAOYSA-N
XLogP1.77
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]carbamate?
The IUPAC name of methyl N-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]carbamate (CID 2095260) is methyl N-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]carbamate.
What is the SMILES notation for methyl N-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]carbamate?
The canonical SMILES for methyl N-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]carbamate is COC(=O)NNC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(F)c2)cc1.
What is the InChIKey of methyl N-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]carbamate?
The InChIKey is OWXPWYMVAJJKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O5S/c1-25-15(22)19-18-14(21)9-2-4-10(5-3-9)20-26(23,24)11-6-7-12(16)13(17)8-11/h2-8,20H,1H3,(H,18,21)(H,19,22).
What are the key properties of methyl N-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]carbamate?
methyl N-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]carbamate has a molecular weight of 385.35 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]carbamate is sourced from PubChem (CID 2095260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).