4-[1-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-3-oxo-1-phenyl-3-(piperidin-4-ylmethylamino)propan-2-yl]benzamide

C34H34Cl2N4O5S — CID 91335992

IUPAC4-[1-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-3-oxo-1-phenyl-3-(piperidin-4-ylmethylamino)propan-2-yl]benzamide
SMILESNC(=O)c1ccc(C(C(=O)NCC2CCNCC2)C(c2ccccc2)S(=O)(=O)N(Oc2ccc(Cl)cc2Cl)c2ccccc2)cc1
InChIInChI=1S/C34H34Cl2N4O5S/c35-27-15-16-30(29(36)21-27)45-40(28-9-5-2-6-10-28)46(43,44)32(25-7-3-1-4-8-25)31(24-11-13-26(14-12-24)33(37)41)34(42)39-22-23-17-19-38-20-18-23/h1-16,21,23,31-32,38H,17-20,22H2,(H2,37,41)(H,39,42)
InChIKeyGOBOFZBSHBICJE-UHFFFAOYSA-N
MW681.64 g/mol
LogP5.86
Rot. Bonds12

About 4-[1-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-3-oxo-1-phenyl-3-(piperidin-4-ylmethylamino)propan-2-yl]benzamide

4-[1-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-3-oxo-1-phenyl-3-(piperidin-4-ylmethylamino)propan-2-yl]benzamide (PubChem CID 91335992) has the molecular formula C34H34Cl2N4O5S and a molecular weight of 681.64 g/mol. Its IUPAC name is 4-[1-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-3-oxo-1-phenyl-3-(piperidin-4-ylmethylamino)propan-2-yl]benzamide.

Molecular Properties

Compound Name4-[1-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-3-oxo-1-phenyl-3-(piperidin-4-ylmethylamino)propan-2-yl]benzamide
PubChem CID91335992
Molecular FormulaC34H34Cl2N4O5S
Molecular Weight681.64 g/mol
Exact Mass680.16
IUPAC Name4-[1-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-3-oxo-1-phenyl-3-(piperidin-4-ylmethylamino)propan-2-yl]benzamide
SMILESNC(=O)c1ccc(C(C(=O)NCC2CCNCC2)C(c2ccccc2)S(=O)(=O)N(Oc2ccc(Cl)cc2Cl)c2ccccc2)cc1
InChIInChI=1S/C34H34Cl2N4O5S/c35-27-15-16-30(29(36)21-27)45-40(28-9-5-2-6-10-28)46(43,44)32(25-7-3-1-4-8-25)31(24-11-13-26(14-12-24)33(37)41)34(42)39-22-23-17-19-38-20-18-23/h1-16,21,23,31-32,38H,17-20,22H2,(H2,37,41)(H,39,42)
InChIKeyGOBOFZBSHBICJE-UHFFFAOYSA-N
XLogP5.86
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.64
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride
CID 87471136
4-[1-[[2-(4-fluorophenoxy)phenyl]sulfamoyl]-2-oxo-2-(piperidin-4-ylmethylamino)ethyl]benzamide
CID 71238380
2-methoxy-2-phenyl-N-(piperidin-4-ylmethyl)acetamide
CID 62098228
tert-butyl 4-[[[1-[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]piperidine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 87486888
4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 87504158
2-(2,4-dichlorophenoxy)-N-[(3-hydroxycyclopentyl)methyl]propanamide
CID 103280459
(2R)-2-(2,4-dichlorophenoxy)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]propanamide
CID 27230023
(2S)-2-(2,4-dichlorophenoxy)-N-[(1-methylsulfonylpiperidin-4-yl)methyl]propanamide
CID 97064260
tert-butyl N-[[4-[[[2-[[4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetyl]amino]methyl]piperidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 173087617
2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid
CID 71251632
5-chloro-2-(piperidin-4-ylmethoxy)benzamide
CID 62493382
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-(3-oxo-5-piperidin-4-ylpentyl)benzamide
CID 142791325

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-3-oxo-1-phenyl-3-(piperidin-4-ylmethylamino)propan-2-yl]benzamide?
The IUPAC name of 4-[1-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-3-oxo-1-phenyl-3-(piperidin-4-ylmethylamino)propan-2-yl]benzamide (CID 91335992) is 4-[1-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-3-oxo-1-phenyl-3-(piperidin-4-ylmethylamino)propan-2-yl]benzamide.
What is the SMILES notation for 4-[1-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-3-oxo-1-phenyl-3-(piperidin-4-ylmethylamino)propan-2-yl]benzamide?
The canonical SMILES for 4-[1-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-3-oxo-1-phenyl-3-(piperidin-4-ylmethylamino)propan-2-yl]benzamide is NC(=O)c1ccc(C(C(=O)NCC2CCNCC2)C(c2ccccc2)S(=O)(=O)N(Oc2ccc(Cl)cc2Cl)c2ccccc2)cc1.
What is the InChIKey of 4-[1-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-3-oxo-1-phenyl-3-(piperidin-4-ylmethylamino)propan-2-yl]benzamide?
The InChIKey is GOBOFZBSHBICJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl2N4O5S/c35-27-15-16-30(29(36)21-27)45-40(28-9-5-2-6-10-28)46(43,44)32(25-7-3-1-4-8-25)31(24-11-13-26(14-12-24)33(37)41)34(42)39-22-23-17-19-38-20-18-23/h1-16,21,23,31-32,38H,17-20,22H2,(H2,37,41)(H,39,42).
What are the key properties of 4-[1-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-3-oxo-1-phenyl-3-(piperidin-4-ylmethylamino)propan-2-yl]benzamide?
4-[1-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-3-oxo-1-phenyl-3-(piperidin-4-ylmethylamino)propan-2-yl]benzamide has a molecular weight of 681.64 g/mol, XLogP of 5.86, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-3-oxo-1-phenyl-3-(piperidin-4-ylmethylamino)propan-2-yl]benzamide is sourced from PubChem (CID 91335992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).