benzyl 3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]sulfamoyl]pyrrolidine-1-carboxylate;N-[5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methylphenyl]methanesulfonamide

C52H58N6O9S2 — CID 87727969

IUPACbenzyl 3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]sulfamoyl]pyrrolidine-1-carboxylate;N-[5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methylphenyl]methanesulfonamide
SMILESCc1ccc(C(=O)N2CCC(O)(c3ccccc3)CC2)cc1NS(C)(=O)=O.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NS(=O)(=O)C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C32H34N4O5S.C20H24N2O4S/c1-23-7-10-28(31(37)35-16-13-27(14-17-35)26-11-8-24(20-33)9-12-26)19-30(23)34-42(39,40)29-15-18-36(21-29)32(38)41-22-25-5-3-2-4-6-25;1-15-8-9-16(14-18(15)21-27(2,25)26)19(23)22-12-10-20(24,11-13-22)17-6-4-3-5-7-17/h2-12,19,27,29,34H,13-18,21-22H2,1H3;3-9,14,21,24H,10-13H2,1-2H3
InChIKeyISXWSDCRXBTOGP-UHFFFAOYSA-N
MW975.20 g/mol
LogP7.53
Rot. Bonds11

About benzyl 3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]sulfamoyl]pyrrolidine-1-carboxylate;N-[5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methylphenyl]methanesulfonamide

benzyl 3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]sulfamoyl]pyrrolidine-1-carboxylate;N-[5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methylphenyl]methanesulfonamide (PubChem CID 87727969) has the molecular formula C52H58N6O9S2 and a molecular weight of 975.20 g/mol. Its IUPAC name is benzyl 3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]sulfamoyl]pyrrolidine-1-carboxylate;N-[5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound Namebenzyl 3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]sulfamoyl]pyrrolidine-1-carboxylate;N-[5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methylphenyl]methanesulfonamide
PubChem CID87727969
Molecular FormulaC52H58N6O9S2
Molecular Weight975.20 g/mol
Exact Mass974.37
IUPAC Namebenzyl 3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]sulfamoyl]pyrrolidine-1-carboxylate;N-[5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methylphenyl]methanesulfonamide
SMILESCc1ccc(C(=O)N2CCC(O)(c3ccccc3)CC2)cc1NS(C)(=O)=O.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NS(=O)(=O)C1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C32H34N4O5S.C20H24N2O4S/c1-23-7-10-28(31(37)35-16-13-27(14-17-35)26-11-8-24(20-33)9-12-26)19-30(23)34-42(39,40)29-15-18-36(21-29)32(38)41-22-25-5-3-2-4-6-25;1-15-8-9-16(14-18(15)21-27(2,25)26)19(23)22-12-10-20(24,11-13-22)17-6-4-3-5-7-17/h2-12,19,27,29,34H,13-18,21-22H2,1H3;3-9,14,21,24H,10-13H2,1-2H3
InChIKeyISXWSDCRXBTOGP-UHFFFAOYSA-N
XLogP7.53
TPSA206.52 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.20
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze benzyl 3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]sulfamoyl]pyrrolidine-1-carboxylate;N-[5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methylphenyl]methanesulfonamide with MolForge

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Related Compounds

N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]benzenesulfonamide
CID 25153989
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-fluorophenyl]methanesulfonamide
CID 68943849
N-[5-[4-(4-bromophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-1-phenylmethanesulfonamide
CID 68943973
benzyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]carbamate
CID 24988181
N-[2-methyl-5-[4-(4-methylsulfonylphenyl)piperidine-1-carbonyl]phenyl]methanesulfonamide
CID 25153153
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]cyclopentanecarboxamide
CID 25107001
2-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]acetic acid
CID 68950872
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-1-methylimidazole-4-sulfonamide
CID 25153577
1-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-3-prop-2-ynylurea
CID 25133081
1-[5-[4-(4-cyanophenyl)-4-hydroxypiperidine-1-carbonyl]-2-methylphenyl]-3-propan-2-ylurea
CID 25133415
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-1-phenylmethanesulfonamide
CID 25153362
(2R)-3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]carbamoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68955621

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]sulfamoyl]pyrrolidine-1-carboxylate;N-[5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methylphenyl]methanesulfonamide?
The IUPAC name of benzyl 3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]sulfamoyl]pyrrolidine-1-carboxylate;N-[5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methylphenyl]methanesulfonamide (CID 87727969) is benzyl 3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]sulfamoyl]pyrrolidine-1-carboxylate;N-[5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for benzyl 3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]sulfamoyl]pyrrolidine-1-carboxylate;N-[5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methylphenyl]methanesulfonamide?
The canonical SMILES for benzyl 3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]sulfamoyl]pyrrolidine-1-carboxylate;N-[5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methylphenyl]methanesulfonamide is Cc1ccc(C(=O)N2CCC(O)(c3ccccc3)CC2)cc1NS(C)(=O)=O.Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1NS(=O)(=O)C1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]sulfamoyl]pyrrolidine-1-carboxylate;N-[5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methylphenyl]methanesulfonamide?
The InChIKey is ISXWSDCRXBTOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5S.C20H24N2O4S/c1-23-7-10-28(31(37)35-16-13-27(14-17-35)26-11-8-24(20-33)9-12-26)19-30(23)34-42(39,40)29-15-18-36(21-29)32(38)41-22-25-5-3-2-4-6-25;1-15-8-9-16(14-18(15)21-27(2,25)26)19(23)22-12-10-20(24,11-13-22)17-6-4-3-5-7-17/h2-12,19,27,29,34H,13-18,21-22H2,1H3;3-9,14,21,24H,10-13H2,1-2H3.
What are the key properties of benzyl 3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]sulfamoyl]pyrrolidine-1-carboxylate;N-[5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methylphenyl]methanesulfonamide?
benzyl 3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]sulfamoyl]pyrrolidine-1-carboxylate;N-[5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methylphenyl]methanesulfonamide has a molecular weight of 975.20 g/mol, XLogP of 7.53, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]sulfamoyl]pyrrolidine-1-carboxylate;N-[5-(4-hydroxy-4-phenylpiperidine-1-carbonyl)-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 87727969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).