benzyl 3-(phenylmethoxycarbonylsulfamoyl)-1H-pyrrole-2-carboxylate

C20H18N2O6S — CID 175097631

IUPACbenzyl 3-(phenylmethoxycarbonylsulfamoyl)-1H-pyrrole-2-carboxylate
SMILESO=C(NS(=O)(=O)c1cc[nH]c1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H18N2O6S/c23-19(27-13-15-7-3-1-4-8-15)18-17(11-12-21-18)29(25,26)22-20(24)28-14-16-9-5-2-6-10-16/h1-12,21H,13-14H2,(H,22,24)
InChIKeyRXBOONRCWZUPSM-UHFFFAOYSA-N
MW414.44 g/mol
LogP2.99
Rot. Bonds7

About benzyl 3-(phenylmethoxycarbonylsulfamoyl)-1H-pyrrole-2-carboxylate

benzyl 3-(phenylmethoxycarbonylsulfamoyl)-1H-pyrrole-2-carboxylate (PubChem CID 175097631) has the molecular formula C20H18N2O6S and a molecular weight of 414.44 g/mol. Its IUPAC name is benzyl 3-(phenylmethoxycarbonylsulfamoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(phenylmethoxycarbonylsulfamoyl)-1H-pyrrole-2-carboxylate
PubChem CID175097631
Molecular FormulaC20H18N2O6S
Molecular Weight414.44 g/mol
Exact Mass414.09
IUPAC Namebenzyl 3-(phenylmethoxycarbonylsulfamoyl)-1H-pyrrole-2-carboxylate
SMILESO=C(NS(=O)(=O)c1cc[nH]c1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C20H18N2O6S/c23-19(27-13-15-7-3-1-4-8-15)18-17(11-12-21-18)29(25,26)22-20(24)28-14-16-9-5-2-6-10-16/h1-12,21H,13-14H2,(H,22,24)
InChIKeyRXBOONRCWZUPSM-UHFFFAOYSA-N
XLogP2.99
TPSA114.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-(carbamoylamino)carbamate
CID 141421180
benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
triethyl(phenylmethoxycarbonylsulfamoyl)azanium
CID 11301482
benzyl 2-fluoro-1H-pyrrole-3-carboxylate
CID 132545837
benzyl N-cyclohexylsulfonylcarbamate
CID 122231428
benzyl N-(methylamino)carbamate;hydrochloride
CID 24801390
CID 67966725
CID 67966725
benzyl 3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 3459191
benzyl N-chlorocarbamate
CID 2755304
benzyl N-(butan-2-ylsulfamoyl)carbamate
CID 176960952
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(phenylmethoxycarbonylsulfamoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 3-(phenylmethoxycarbonylsulfamoyl)-1H-pyrrole-2-carboxylate (CID 175097631) is benzyl 3-(phenylmethoxycarbonylsulfamoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 3-(phenylmethoxycarbonylsulfamoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 3-(phenylmethoxycarbonylsulfamoyl)-1H-pyrrole-2-carboxylate is O=C(NS(=O)(=O)c1cc[nH]c1C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 3-(phenylmethoxycarbonylsulfamoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is RXBOONRCWZUPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6S/c23-19(27-13-15-7-3-1-4-8-15)18-17(11-12-21-18)29(25,26)22-20(24)28-14-16-9-5-2-6-10-16/h1-12,21H,13-14H2,(H,22,24).
What are the key properties of benzyl 3-(phenylmethoxycarbonylsulfamoyl)-1H-pyrrole-2-carboxylate?
benzyl 3-(phenylmethoxycarbonylsulfamoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 414.44 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(phenylmethoxycarbonylsulfamoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 175097631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).