[(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate

C18H16ClNO4S — CID 41104549

IUPAC[(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)c2ccccc2Cl)c1
InChIInChI=1S/C18H16ClNO4S/c1-3-11-20-25(22,23)15-8-6-7-14(12-15)18(21)24-13(2)16-9-4-5-10-17(16)19/h1,4-10,12-13,20H,11H2,2H3/t13-/m0/s1
InChIKeyBVCATRZHXBOBDI-ZDUSSCGKSA-N
MW377.85 g/mol
LogP3.17
Rot. Bonds6

About [(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate

[(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate (PubChem CID 41104549) has the molecular formula C18H16ClNO4S and a molecular weight of 377.85 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
PubChem CID41104549
Molecular FormulaC18H16ClNO4S
Molecular Weight377.85 g/mol
Exact Mass377.05
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)c2ccccc2Cl)c1
InChIInChI=1S/C18H16ClNO4S/c1-3-11-20-25(22,23)15-8-6-7-14(12-15)18(21)24-13(2)16-9-4-5-10-17(16)19/h1,4-10,12-13,20H,11H2,2H3/t13-/m0/s1
InChIKeyBVCATRZHXBOBDI-ZDUSSCGKSA-N
XLogP3.17
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449982
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851930
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449899
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449963
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55480575
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449962
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 42922356
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 24658958
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 55449852
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(prop-2-ynylsulfamoyl)benzoate
CID 38851731
1-phenylethyl 3-(benzylsulfamoyl)benzoate
CID 16520938
N-phenyl-3-(prop-2-ynylsulfamoyl)benzamide
CID 46664277

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate (CID 41104549) is [(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate is C#CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)c2ccccc2Cl)c1.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate?
The InChIKey is BVCATRZHXBOBDI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H16ClNO4S/c1-3-11-20-25(22,23)15-8-6-7-14(12-15)18(21)24-13(2)16-9-4-5-10-17(16)19/h1,4-10,12-13,20H,11H2,2H3/t13-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate?
[(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate has a molecular weight of 377.85 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-chlorophenyl)ethyl] 3-(prop-2-ynylsulfamoyl)benzoate is sourced from PubChem (CID 41104549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).