sodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate

C27H21N2NaO8S — CID 156693124

IUPACsodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate
SMILESO=C(NS(=O)(=O)n1ccc(-c2ccc(C(=O)[O-])cc2)c1C(=O)OCc1ccccc1)OCc1ccccc1.[Na+]
InChIInChI=1S/C27H22N2O8S.Na/c30-25(31)22-13-11-21(12-14-22)23-15-16-29(24(23)26(32)36-17-19-7-3-1-4-8-19)38(34,35)28-27(33)37-18-20-9-5-2-6-10-20;/h1-16H,17-18H2,(H,28,33)(H,30,31);/q;+1/p-1
InChIKeyURWBIBXTPBOERB-UHFFFAOYSA-M
MW556.53 g/mol
LogP-0.10
Rot. Bonds9

About sodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate

sodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate (PubChem CID 156693124) has the molecular formula C27H21N2NaO8S and a molecular weight of 556.53 g/mol. Its IUPAC name is sodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate.

Molecular Properties

Compound Namesodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate
PubChem CID156693124
Molecular FormulaC27H21N2NaO8S
Molecular Weight556.53 g/mol
Exact Mass556.09
IUPAC Namesodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate
SMILESO=C(NS(=O)(=O)n1ccc(-c2ccc(C(=O)[O-])cc2)c1C(=O)OCc1ccccc1)OCc1ccccc1.[Na+]
InChIInChI=1S/C27H22N2O8S.Na/c30-25(31)22-13-11-21(12-14-22)23-15-16-29(24(23)26(32)36-17-19-7-3-1-4-8-19)38(34,35)28-27(33)37-18-20-9-5-2-6-10-20;/h1-16H,17-18H2,(H,28,33)(H,30,31);/q;+1/p-1
InChIKeyURWBIBXTPBOERB-UHFFFAOYSA-M
XLogP-0.10
TPSA143.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.53
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate
CID 156742345
benzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate
CID 153363653
CID 175776546
CID 175776546
benzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride
CID 166591488
benzyl N-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)carbamate
CID 90792459
methyl 3-phenyl-1-sulfamoylpyrrole-2-carboxylate
CID 166676966
[3-[6-(2-aminoethylamino)-3-pyridinyl]phenyl]methyl 1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate
CID 175395878
benzyl N-(carbamoylamino)carbamate
CID 141421180
benzyl benzoate
CID 2345
benzyl 1-(methylsulfamoyl)-3-piperidin-1-ium-3-ylpyrrole-2-carboxylate
CID 156742337
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl N-benzamidocarbamate
CID 4935848

Frequently Asked Questions

What is the IUPAC name of sodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate?
The IUPAC name of sodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate (CID 156693124) is sodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate.
What is the SMILES notation for sodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate?
The canonical SMILES for sodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate is O=C(NS(=O)(=O)n1ccc(-c2ccc(C(=O)[O-])cc2)c1C(=O)OCc1ccccc1)OCc1ccccc1.[Na+].
What is the InChIKey of sodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate?
The InChIKey is URWBIBXTPBOERB-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H22N2O8S.Na/c30-25(31)22-13-11-21(12-14-22)23-15-16-29(24(23)26(32)36-17-19-7-3-1-4-8-19)38(34,35)28-27(33)37-18-20-9-5-2-6-10-20;/h1-16H,17-18H2,(H,28,33)(H,30,31);/q;+1/p-1.
What are the key properties of sodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate?
sodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate has a molecular weight of 556.53 g/mol, XLogP of -0.10, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate is sourced from PubChem (CID 156693124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).