tert-butyl N-[2-fluoro-5-[[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]phenyl]carbamate

C20H24FN3O6S — CID 55969313

IUPACtert-butyl N-[2-fluoro-5-[[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]phenyl]carbamate
SMILESCON(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)c(NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C20H24FN3O6S/c1-20(2,3)30-19(26)23-17-12-14(9-10-16(17)21)22-18(25)13-7-6-8-15(11-13)31(27,28)24(4)29-5/h6-12H,1-5H3,(H,22,25)(H,23,26)
InChIKeyATJPDWMFRWYNNG-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.61
Rot. Bonds6

About tert-butyl N-[2-fluoro-5-[[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-fluoro-5-[[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]phenyl]carbamate (PubChem CID 55969313) has the molecular formula C20H24FN3O6S and a molecular weight of 453.49 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-5-[[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-5-[[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]phenyl]carbamate
PubChem CID55969313
Molecular FormulaC20H24FN3O6S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC Nametert-butyl N-[2-fluoro-5-[[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]phenyl]carbamate
SMILESCON(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)c(NC(=O)OC(C)(C)C)c2)c1
InChIInChI=1S/C20H24FN3O6S/c1-20(2,3)30-19(26)23-17-12-14(9-10-16(17)21)22-18(25)13-7-6-8-15(11-13)31(27,28)24(4)29-5/h6-12H,1-5H3,(H,22,25)(H,23,26)
InChIKeyATJPDWMFRWYNNG-UHFFFAOYSA-N
XLogP3.61
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-fluoro-3-[(3-methylsulfonylbenzoyl)amino]phenyl]carbamate
CID 137353839
tert-butyl N-[5-[(3-acetamidobenzoyl)amino]-2-fluorophenyl]carbamate
CID 55768268
3-[methoxy(methyl)sulfamoyl]-N-(2,3,4-trifluorophenyl)benzamide
CID 18197948
3-[methoxy(methyl)sulfamoyl]-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 9207030
N-(1,3-benzodioxol-5-yl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 9191609
N-(5-fluoro-2-methylphenyl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 9208555
N-(2-chloro-4-fluorophenyl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 51204944
tert-butyl N-[2-methoxy-5-[[3-(2-methoxyethylsulfamoyl)benzoyl]amino]phenyl]carbamate
CID 55654585
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[(2S)-3-[3-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]sulfonyl-2-methylpropyl]carbamate
CID 160774913
tert-butyl N-[2-fluoro-5-[[3-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]phenyl]carbamate
CID 55767886
N-(5-chloro-2-fluorophenyl)-3-(dimethylsulfamoyl)benzamide
CID 2664609

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-5-[[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-5-[[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]phenyl]carbamate (CID 55969313) is tert-butyl N-[2-fluoro-5-[[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-5-[[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-5-[[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]phenyl]carbamate is CON(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)c(NC(=O)OC(C)(C)C)c2)c1.
What is the InChIKey of tert-butyl N-[2-fluoro-5-[[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is ATJPDWMFRWYNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O6S/c1-20(2,3)30-19(26)23-17-12-14(9-10-16(17)21)22-18(25)13-7-6-8-15(11-13)31(27,28)24(4)29-5/h6-12H,1-5H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl N-[2-fluoro-5-[[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-fluoro-5-[[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 453.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-5-[[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 55969313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).