N-[2-oxo-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]ethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide

C37H41N5O5S — CID 24900838

IUPACN-[2-oxo-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]ethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide
SMILESO=C(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1)Nc1ccc(N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C37H41N5O5S/c43-36(39-29-15-17-30(18-16-29)42-25-21-31(22-26-42)41-23-7-2-8-24-41)27-38-37(44)28-13-19-33(20-14-28)48(45,46)40-34-11-5-6-12-35(34)47-32-9-3-1-4-10-32/h1,3-6,9-20,31,40H,2,7-8,21-27H2,(H,38,44)(H,39,43)
InChIKeyVAEPGNWDJJEQKI-UHFFFAOYSA-N
MW667.83 g/mol
LogP6.10
Rot. Bonds11

About N-[2-oxo-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]ethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide

N-[2-oxo-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]ethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide (PubChem CID 24900838) has the molecular formula C37H41N5O5S and a molecular weight of 667.83 g/mol. Its IUPAC name is N-[2-oxo-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]ethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[2-oxo-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]ethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide
PubChem CID24900838
Molecular FormulaC37H41N5O5S
Molecular Weight667.83 g/mol
Exact Mass667.28
IUPAC NameN-[2-oxo-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]ethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide
SMILESO=C(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1)Nc1ccc(N2CCC(N3CCCCC3)CC2)cc1
InChIInChI=1S/C37H41N5O5S/c43-36(39-29-15-17-30(18-16-29)42-25-21-31(22-26-42)41-23-7-2-8-24-41)27-38-37(44)28-13-19-33(20-14-28)48(45,46)40-34-11-5-6-12-35(34)47-32-9-3-1-4-10-32/h1,3-6,9-20,31,40H,2,7-8,21-27H2,(H,38,44)(H,39,43)
InChIKeyVAEPGNWDJJEQKI-UHFFFAOYSA-N
XLogP6.10
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.83
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[2-oxo-2-[3-(4-piperidin-1-ylpiperidin-1-yl)propylamino]ethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide
CID 24900839
2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]acetic acid
CID 31475850
2-[[4-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]benzoyl]amino]acetic acid
CID 68577142
N-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]-4-[(4-phenoxyphenyl)sulfamoyl]benzamide
CID 71008233
N-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide
CID 24986738
4-phenoxy-N-(4-piperidin-1-ylphenyl)benzamide
CID 7922461
N-(2-anilino-2-oxoethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 112507310
4-bromo-N-[2-oxo-2-(2-phenoxyanilino)ethyl]benzamide
CID 112771581
(2R)-3-hydroxy-2-[[4-[(2-phenoxyphenyl)sulfamoyl]benzoyl]amino]propanoic acid
CID 68771863
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-benzamidoacetate
CID 7780766
2,6-dimethoxy-N-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]benzamide
CID 110407330
N-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]-3-phenoxypropanamide
CID 110601077

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]ethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide?
The IUPAC name of N-[2-oxo-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]ethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide (CID 24900838) is N-[2-oxo-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]ethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[2-oxo-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]ethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide?
The canonical SMILES for N-[2-oxo-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]ethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide is O=C(CNC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1)Nc1ccc(N2CCC(N3CCCCC3)CC2)cc1.
What is the InChIKey of N-[2-oxo-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]ethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide?
The InChIKey is VAEPGNWDJJEQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41N5O5S/c43-36(39-29-15-17-30(18-16-29)42-25-21-31(22-26-42)41-23-7-2-8-24-41)27-38-37(44)28-13-19-33(20-14-28)48(45,46)40-34-11-5-6-12-35(34)47-32-9-3-1-4-10-32/h1,3-6,9-20,31,40H,2,7-8,21-27H2,(H,38,44)(H,39,43).
What are the key properties of N-[2-oxo-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]ethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide?
N-[2-oxo-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]ethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide has a molecular weight of 667.83 g/mol, XLogP of 6.10, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[4-(4-piperidin-1-ylpiperidin-1-yl)anilino]ethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide is sourced from PubChem (CID 24900838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).