4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide

C30H34Cl2N4O5S — CID 87472007

IUPAC4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(S(=O)(=O)N(Oc2ccc(Cl)cc2Cl)c2ccccc2)cc1)NCCCCN1CCCCC1
InChIInChI=1S/C30H34Cl2N4O5S/c31-24-13-16-28(27(32)21-24)41-36(25-9-3-1-4-10-25)42(39,40)26-14-11-23(12-15-26)30(38)34-22-29(37)33-17-5-8-20-35-18-6-2-7-19-35/h1,3-4,9-16,21H,2,5-8,17-20,22H2,(H,33,37)(H,34,38)
InChIKeyPLHOCXVIMKMGON-UHFFFAOYSA-N
MW633.60 g/mol
LogP5.29
Rot. Bonds13

About 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide

4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide (PubChem CID 87472007) has the molecular formula C30H34Cl2N4O5S and a molecular weight of 633.60 g/mol. Its IUPAC name is 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide
PubChem CID87472007
Molecular FormulaC30H34Cl2N4O5S
Molecular Weight633.60 g/mol
Exact Mass632.16
IUPAC Name4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide
SMILESO=C(CNC(=O)c1ccc(S(=O)(=O)N(Oc2ccc(Cl)cc2Cl)c2ccccc2)cc1)NCCCCN1CCCCC1
InChIInChI=1S/C30H34Cl2N4O5S/c31-24-13-16-28(27(32)21-24)41-36(25-9-3-1-4-10-25)42(39,40)26-14-11-23(12-15-26)30(38)34-22-29(37)33-17-5-8-20-35-18-6-2-7-19-35/h1,3-4,9-16,21H,2,5-8,17-20,22H2,(H,33,37)(H,34,38)
InChIKeyPLHOCXVIMKMGON-UHFFFAOYSA-N
XLogP5.29
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.60
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 87503231
N-[2-[butyl(piperidin-1-yl)amino]-2-oxoethyl]-4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]benzamide
CID 91369414
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide
CID 24900968
2-[[4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetic acid
CID 87471293
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
4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 87504158
ethyl 2-[[4-[(2-chloro-4-fluorophenoxy)-phenylsulfamoyl]benzoyl]amino]acetate
CID 87471816
N-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]-4-[(4-phenoxyphenyl)sulfamoyl]benzamide
CID 71008233
N-[2-[ethyl(pyrrolidin-1-yl)amino]-2-oxoethyl]-4-[phenoxy(phenyl)sulfamoyl]benzamide
CID 87473295
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 94876787
3-[ethyl(phenyl)sulfamoyl]-4-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 30540723

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide?
The IUPAC name of 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide (CID 87472007) is 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide.
What is the SMILES notation for 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide?
The canonical SMILES for 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide is O=C(CNC(=O)c1ccc(S(=O)(=O)N(Oc2ccc(Cl)cc2Cl)c2ccccc2)cc1)NCCCCN1CCCCC1.
What is the InChIKey of 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide?
The InChIKey is PLHOCXVIMKMGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O5S/c31-24-13-16-28(27(32)21-24)41-36(25-9-3-1-4-10-25)42(39,40)26-14-11-23(12-15-26)30(38)34-22-29(37)33-17-5-8-20-35-18-6-2-7-19-35/h1,3-4,9-16,21H,2,5-8,17-20,22H2,(H,33,37)(H,34,38).
What are the key properties of 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide?
4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide has a molecular weight of 633.60 g/mol, XLogP of 5.29, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dichlorophenoxy)-phenylsulfamoyl]-N-[2-oxo-2-(4-piperidin-1-ylbutylamino)ethyl]benzamide is sourced from PubChem (CID 87472007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).