[2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate

C24H27ClN2O5S — CID 42964112

IUPAC[2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C24H27ClN2O5S/c1-2-14-27(20-10-6-5-7-11-20)33(30,31)22-17-19(12-13-21(22)25)24(29)32-18-23(28)26-15-8-3-4-9-16-26/h2,5-7,10-13,17H,1,3-4,8-9,14-16,18H2
InChIKeyRPKYUBPIBZOCQA-UHFFFAOYSA-N
MW491.01 g/mol
LogP4.28
Rot. Bonds8

About [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate

[2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate (PubChem CID 42964112) has the molecular formula C24H27ClN2O5S and a molecular weight of 491.01 g/mol. Its IUPAC name is [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
PubChem CID42964112
Molecular FormulaC24H27ClN2O5S
Molecular Weight491.01 g/mol
Exact Mass490.13
IUPAC Name[2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C24H27ClN2O5S/c1-2-14-27(20-10-6-5-7-11-20)33(30,31)22-17-19(12-13-21(22)25)24(29)32-18-23(28)26-15-8-3-4-9-16-26/h2,5-7,10-13,17H,1,3-4,8-9,14-16,18H2
InChIKeyRPKYUBPIBZOCQA-UHFFFAOYSA-N
XLogP4.28
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-oxopropyl 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 42970176
2-chloro-N-prop-2-enyl-5-(pyrrolidine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 43002720
5-(benzamidocarbamoyl)-2-chloro-N-phenyl-N-prop-2-enylbenzenesulfonamide
CID 26591753
4-chloro-N-(2-chlorophenyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 26575051
(2-oxo-2-piperidin-1-ylethyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2588211
N-[(3R)-1-[4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]piperidin-3-yl]propanamide
CID 52909917
N-(4-carbamoylphenyl)-4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 26253060
(2-oxo-2-pyrrolidin-1-ylethyl) 3-[ethyl(phenyl)sulfamoyl]benzoate
CID 18073914
4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]-N-propylbenzamide
CID 32736718
[2-(azepan-1-yl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2432654
4-chloro-N-methyl-N-(2-phenoxyethyl)-3-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 31213510
[2-(4-tert-butylanilino)-2-oxoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2416304

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The IUPAC name of [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate (CID 42964112) is [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate is C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)OCC(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
The InChIKey is RPKYUBPIBZOCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O5S/c1-2-14-27(20-10-6-5-7-11-20)33(30,31)22-17-19(12-13-21(22)25)24(29)32-18-23(28)26-15-8-3-4-9-16-26/h2,5-7,10-13,17H,1,3-4,8-9,14-16,18H2.
What are the key properties of [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate?
[2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate has a molecular weight of 491.01 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-2-oxoethyl] 4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoate is sourced from PubChem (CID 42964112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).