benzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate

C40H41N3O7S — CID 153363653

IUPACbenzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate
SMILESO=C(NS(=O)(=O)n1ccc(-c2ccc(C3CCN(CCOCc4ccccc4)CC3)cc2)c1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C40H41N3O7S/c44-39(49-29-32-12-6-2-7-13-32)38-37(22-25-43(38)51(46,47)41-40(45)50-30-33-14-8-3-9-15-33)36-18-16-34(17-19-36)35-20-23-42(24-21-35)26-27-48-28-31-10-4-1-5-11-31/h1-19,22,25,35H,20-21,23-24,26-30H2,(H,41,45)
InChIKeySYRBGQVVKXSXDT-UHFFFAOYSA-N
MW707.85 g/mol
LogP6.93
Rot. Bonds14

About benzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate

benzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate (PubChem CID 153363653) has the molecular formula C40H41N3O7S and a molecular weight of 707.85 g/mol. Its IUPAC name is benzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate
PubChem CID153363653
Molecular FormulaC40H41N3O7S
Molecular Weight707.85 g/mol
Exact Mass707.27
IUPAC Namebenzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate
SMILESO=C(NS(=O)(=O)n1ccc(-c2ccc(C3CCN(CCOCc4ccccc4)CC3)cc2)c1C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C40H41N3O7S/c44-39(49-29-32-12-6-2-7-13-32)38-37(22-25-43(38)51(46,47)41-40(45)50-30-33-14-8-3-9-15-33)36-18-16-34(17-19-36)35-20-23-42(24-21-35)26-27-48-28-31-10-4-1-5-11-31/h1-19,22,25,35H,20-21,23-24,26-30H2,(H,41,45)
InChIKeySYRBGQVVKXSXDT-UHFFFAOYSA-N
XLogP6.93
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.85
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

sodium 4-[2-phenylmethoxycarbonyl-1-(phenylmethoxycarbonylsulfamoyl)pyrrol-3-yl]benzoate
CID 156693124
benzyl 3-[4-(3-hydroxypropylcarbamoyl)phenyl]-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate
CID 156742345
benzyl 3-(8-azabicyclo[3.2.1]octan-3-yl)-1-(phenylmethoxycarbonylsulfamoyl)pyrrole-2-carboxylate;hydrochloride
CID 166591488
CID 175776546
CID 175776546
1-(6-phenylmethoxyhexyl)piperidine-4-carboxamide
CID 139907384
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
benzyl 1-(methylsulfamoyl)-3-piperidin-1-ium-3-ylpyrrole-2-carboxylate
CID 156742337
benzyl N-[(3S)-1-(2-hydroxyethyl)pyrrolidin-3-yl]carbamate
CID 66566464
benzyl N-[5-(3-hydroxypyrrolidin-1-yl)pentyl]carbamate
CID 151856393
bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate
CID 156599366
benzyl N-[2-(2-piperazin-1-ylethoxy)ethyl]carbamate
CID 138695504
(3S,4R)-1-(2-hydroxyethyl)-4-(phenylmethoxycarbonylamino)piperidine-3-carboxylic acid
CID 67503446

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of benzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate (CID 153363653) is benzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for benzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate is O=C(NS(=O)(=O)n1ccc(-c2ccc(C3CCN(CCOCc4ccccc4)CC3)cc2)c1C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate?
The InChIKey is SYRBGQVVKXSXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N3O7S/c44-39(49-29-32-12-6-2-7-13-32)38-37(22-25-43(38)51(46,47)41-40(45)50-30-33-14-8-3-9-15-33)36-18-16-34(17-19-36)35-20-23-42(24-21-35)26-27-48-28-31-10-4-1-5-11-31/h1-19,22,25,35H,20-21,23-24,26-30H2,(H,41,45).
What are the key properties of benzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate?
benzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate has a molecular weight of 707.85 g/mol, XLogP of 6.93, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(phenylmethoxycarbonylsulfamoyl)-3-[4-[1-(2-phenylmethoxyethyl)piperidin-4-yl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 153363653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).