benzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate

C21H19N3O5S — CID 139878379

IUPACbenzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate
SMILESO=C(Nc1ccccc1)NS(=O)(=O)c1cccc(NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H19N3O5S/c25-20(22-17-10-5-2-6-11-17)24-30(27,28)19-13-7-12-18(14-19)23-21(26)29-15-16-8-3-1-4-9-16/h1-14H,15H2,(H,23,26)(H2,22,24,25)
InChIKeyUJYXOEALOYCYFB-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.95
Rot. Bonds6

About benzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate

benzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate (PubChem CID 139878379) has the molecular formula C21H19N3O5S and a molecular weight of 425.47 g/mol. Its IUPAC name is benzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate
PubChem CID139878379
Molecular FormulaC21H19N3O5S
Molecular Weight425.47 g/mol
Exact Mass425.10
IUPAC Namebenzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate
SMILESO=C(Nc1ccccc1)NS(=O)(=O)c1cccc(NC(=O)OCc2ccccc2)c1
InChIInChI=1S/C21H19N3O5S/c25-20(22-17-10-5-2-6-11-17)24-30(27,28)19-13-7-12-18(14-19)23-21(26)29-15-16-8-3-1-4-9-16/h1-14H,15H2,(H,23,26)(H2,22,24,25)
InChIKeyUJYXOEALOYCYFB-UHFFFAOYSA-N
XLogP3.95
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-[(4-methylphenyl)sulfonylcarbamoylamino]benzoate
CID 22564869
1-benzhydryl-3-[3-(phenylcarbamoylamino)phenyl]sulfonylurea
CID 154259297
1-[3-(tert-butylcarbamothioylamino)phenyl]sulfonyl-3-phenylurea
CID 139878364
3-methyl-N-[3-(phenylcarbamoylsulfamoyl)phenyl]benzamide
CID 139878378
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
N-[3-(2-phenylethylcarbamoylamino)phenyl]sulfonylacetamide
CID 70284914
(2S)-N-[3-(acetylsulfamoyl)phenyl]-2-amino-3-phenylpropanamide
CID 57200354
1-naphthalen-1-yl-3-[3-[[4-[4-[[3-(naphthalen-1-ylcarbamoylamino)phenyl]sulfonylcarbamoylamino]phenoxy]phenyl]carbamoylsulfamoyl]phenyl]urea
CID 139806277
N-[3-(naphthalen-2-ylcarbamoylsulfamoyl)phenyl]acetamide
CID 139878374
(E)-3-[3-(phenylmethoxycarbonylamino)phenyl]prop-2-enoic acid
CID 115339094
benzyl N-[3-(4-aminophenyl)phenyl]carbamate;hydrochloride
CID 76853740

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate?
The IUPAC name of benzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate (CID 139878379) is benzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate.
What is the SMILES notation for benzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate?
The canonical SMILES for benzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate is O=C(Nc1ccccc1)NS(=O)(=O)c1cccc(NC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate?
The InChIKey is UJYXOEALOYCYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5S/c25-20(22-17-10-5-2-6-11-17)24-30(27,28)19-13-7-12-18(14-19)23-21(26)29-15-16-8-3-1-4-9-16/h1-14H,15H2,(H,23,26)(H2,22,24,25).
What are the key properties of benzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate?
benzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate has a molecular weight of 425.47 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(phenylcarbamoylsulfamoyl)phenyl]carbamate is sourced from PubChem (CID 139878379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).