4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide

C36H42N4O4S — CID 87486307

IUPAC4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide
SMILESCCN(CC)c1cccc(ON(c2ccccc2)S(=O)(=O)c2ccc(C(=O)NCc3ccc(CC4CCNCC4)cc3)cc2)c1
InChIInChI=1S/C36H42N4O4S/c1-3-39(4-2)33-11-8-12-34(26-33)44-40(32-9-6-5-7-10-32)45(42,43)35-19-17-31(18-20-35)36(41)38-27-30-15-13-28(14-16-30)25-29-21-23-37-24-22-29/h5-20,26,29,37H,3-4,21-25,27H2,1-2H3,(H,38,41)
InChIKeyNXUXVUPYYWCNTK-UHFFFAOYSA-N
MW626.82 g/mol
LogP6.19
Rot. Bonds13

About 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide

4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide (PubChem CID 87486307) has the molecular formula C36H42N4O4S and a molecular weight of 626.82 g/mol. Its IUPAC name is 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide
PubChem CID87486307
Molecular FormulaC36H42N4O4S
Molecular Weight626.82 g/mol
Exact Mass626.29
IUPAC Name4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide
SMILESCCN(CC)c1cccc(ON(c2ccccc2)S(=O)(=O)c2ccc(C(=O)NCc3ccc(CC4CCNCC4)cc3)cc2)c1
InChIInChI=1S/C36H42N4O4S/c1-3-39(4-2)33-11-8-12-34(26-33)44-40(32-9-6-5-7-10-32)45(42,43)35-19-17-31(18-20-35)36(41)38-27-30-15-13-28(14-16-30)25-29-21-23-37-24-22-29/h5-20,26,29,37H,3-4,21-25,27H2,1-2H3,(H,38,41)
InChIKeyNXUXVUPYYWCNTK-UHFFFAOYSA-N
XLogP6.19
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.82
LogP ≤ 56.19
H-Bond Donors ≤ 52
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-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[4-(2-pyrrolidin-1-ylethyl)cyclohexyl]benzamide
CID 87486436
4-[(4-bromophenoxy)-phenylsulfamoyl]-N-(4-piperidin-4-ylbutyl)benzamide
CID 87485640
N-ethyl-N-[2-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]acetyl]piperazin-1-amine oxide;hydrochloride
CID 87471127
N-[2-[ethyl(methylamino)amino]-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide;hydrochloride
CID 87471937
4-[ethyl(phenyl)sulfamoyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 2093106
N-[(4-methylphenyl)methyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 4801142
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-4-ylbutylamino)ethyl]benzamide;hydrochloride
CID 87471136
4-[[2-(4-bromo-2-chlorophenoxy)phenyl]sulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide;hydrochloride
CID 24900040
N-(1,3-benzodioxol-5-ylmethyl)-4-[methyl(phenyl)sulfamoyl]benzamide
CID 2477773
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 17472987
4-[[N-(benzenesulfonyl)anilino]methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 92679889
tert-butyl 4-[[[1-[[4-[phenoxy(phenyl)sulfamoyl]benzoyl]amino]cyclopropanecarbonyl]amino]methyl]piperidine-1-carboxylate
CID 87471303

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide (CID 87486307) is 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide is CCN(CC)c1cccc(ON(c2ccccc2)S(=O)(=O)c2ccc(C(=O)NCc3ccc(CC4CCNCC4)cc3)cc2)c1.
What is the InChIKey of 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is NXUXVUPYYWCNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N4O4S/c1-3-39(4-2)33-11-8-12-34(26-33)44-40(32-9-6-5-7-10-32)45(42,43)35-19-17-31(18-20-35)36(41)38-27-30-15-13-28(14-16-30)25-29-21-23-37-24-22-29/h5-20,26,29,37H,3-4,21-25,27H2,1-2H3,(H,38,41).
What are the key properties of 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide?
4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 626.82 g/mol, XLogP of 6.19, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(diethylamino)phenoxy]-phenylsulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 87486307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).