N-[3-(butan-2-ylamino)-3-oxopropyl]-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide

C23H28ClN3O4S — CID 55948031

IUPACN-[3-(butan-2-ylamino)-3-oxopropyl]-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCCC(=O)NC(C)CC)ccc1Cl
InChIInChI=1S/C23H28ClN3O4S/c1-4-15-27(19-9-7-6-8-10-19)32(30,31)21-16-18(11-12-20(21)24)23(29)25-14-13-22(28)26-17(3)5-2/h4,6-12,16-17H,1,5,13-15H2,2-3H3,(H,25,29)(H,26,28)
InChIKeyZZYIYBVIUYLCDF-UHFFFAOYSA-N
MW478.01 g/mol
LogP3.76
Rot. Bonds11

About N-[3-(butan-2-ylamino)-3-oxopropyl]-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide

N-[3-(butan-2-ylamino)-3-oxopropyl]-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide (PubChem CID 55948031) has the molecular formula C23H28ClN3O4S and a molecular weight of 478.01 g/mol. Its IUPAC name is N-[3-(butan-2-ylamino)-3-oxopropyl]-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-[3-(butan-2-ylamino)-3-oxopropyl]-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
PubChem CID55948031
Molecular FormulaC23H28ClN3O4S
Molecular Weight478.01 g/mol
Exact Mass477.15
IUPAC NameN-[3-(butan-2-ylamino)-3-oxopropyl]-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCCC(=O)NC(C)CC)ccc1Cl
InChIInChI=1S/C23H28ClN3O4S/c1-4-15-27(19-9-7-6-8-10-19)32(30,31)21-16-18(11-12-20(21)24)23(29)25-14-13-22(28)26-17(3)5-2/h4,6-12,16-17H,1,5,13-15H2,2-3H3,(H,25,29)(H,26,28)
InChIKeyZZYIYBVIUYLCDF-UHFFFAOYSA-N
XLogP3.76
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]-N-propylbenzamide
CID 32736718
5-(benzamidocarbamoyl)-2-chloro-N-phenyl-N-prop-2-enylbenzenesulfonamide
CID 26591753
4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-methylbutyl)benzamide
CID 4262139
4-chloro-N-[2-(4-methoxyphenyl)ethyl]-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 16552544
4-chloro-N-(2-chlorophenyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 26575051
4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46655382
4-chloro-N-(oxolan-2-ylmethyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 4782416
N-(4-carbamoylphenyl)-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 26253060
2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 42970176
2-chloro-N-phenyl-N-prop-2-enyl-5-[(pyridine-2-carbonylamino)carbamoyl]benzenesulfonamide
CID 26533725
4-chloro-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 31008296
4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]-N-(1H-pyrazol-5-yl)benzamide
CID 52754440

Frequently Asked Questions

What is the IUPAC name of N-[3-(butan-2-ylamino)-3-oxopropyl]-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide?
The IUPAC name of N-[3-(butan-2-ylamino)-3-oxopropyl]-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide (CID 55948031) is N-[3-(butan-2-ylamino)-3-oxopropyl]-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide.
What is the SMILES notation for N-[3-(butan-2-ylamino)-3-oxopropyl]-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide?
The canonical SMILES for N-[3-(butan-2-ylamino)-3-oxopropyl]-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide is C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCCC(=O)NC(C)CC)ccc1Cl.
What is the InChIKey of N-[3-(butan-2-ylamino)-3-oxopropyl]-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide?
The InChIKey is ZZYIYBVIUYLCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4S/c1-4-15-27(19-9-7-6-8-10-19)32(30,31)21-16-18(11-12-20(21)24)23(29)25-14-13-22(28)26-17(3)5-2/h4,6-12,16-17H,1,5,13-15H2,2-3H3,(H,25,29)(H,26,28).
What are the key properties of N-[3-(butan-2-ylamino)-3-oxopropyl]-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide?
N-[3-(butan-2-ylamino)-3-oxopropyl]-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide has a molecular weight of 478.01 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(butan-2-ylamino)-3-oxopropyl]-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide is sourced from PubChem (CID 55948031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).