ethyl 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate

C16H19ClFNO4S — CID 142760613

IUPACethyl 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate
SMILESCCOC(=O)C1=CCCC(S(=O)(=O)Nc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H19ClFNO4S/c1-2-23-16(20)11-4-3-5-13(8-6-11)24(21,22)19-15-9-7-12(18)10-14(15)17/h4,7,9-10,13,19H,2-3,5-6,8H2,1H3
InChIKeyKBSUUEGBZMTDRR-UHFFFAOYSA-N
MW375.85 g/mol
LogP3.65
Rot. Bonds5

About ethyl 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate

ethyl 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate (PubChem CID 142760613) has the molecular formula C16H19ClFNO4S and a molecular weight of 375.85 g/mol. Its IUPAC name is ethyl 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate
PubChem CID142760613
Molecular FormulaC16H19ClFNO4S
Molecular Weight375.85 g/mol
Exact Mass375.07
IUPAC Nameethyl 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate
SMILESCCOC(=O)C1=CCCC(S(=O)(=O)Nc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C16H19ClFNO4S/c1-2-23-16(20)11-4-3-5-13(8-6-11)24(21,22)19-15-9-7-12(18)10-14(15)17/h4,7,9-10,13,19H,2-3,5-6,8H2,1H3
InChIKeyKBSUUEGBZMTDRR-UHFFFAOYSA-N
XLogP3.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (6S)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylate
CID 11545031
ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,4,4-trideuteriocyclohexene-1-carboxylate
CID 25206437
ethyl 6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,3,3,4,4-pentadeuteriocyclohexene-1-carboxylate
CID 25206439
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)sulfamoyl]-2,3,3,5,5,6-hexadeuteriocyclohexene-1-carboxylate
CID 25204712
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-4,4-dideuteriocyclohexene-1-carboxylate
CID 25204509
ethyl (6R)-6-[(2-chloro-4-fluorophenyl)-deuteriosulfamoyl]-3,3,4,4,6-pentadeuteriocyclohexene-1-carboxylate
CID 25204913
ethyl 2,3-bis(1-amino-2-oxopropyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 67193961
ethyl 3-(2-bromoethyl)-8-[(2-chloro-4-fluorophenyl)sulfamoyl]-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 67193157
methyl 2-[(2-chloro-4-fluorophenyl)sulfamoyl]cyclopentane-1-carboxylate
CID 103342312
N-(2-chloro-4-fluorophenyl)propane-1-sulfonamide
CID 60640751
diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 176565630
N-[2-(aminomethyl)-4-fluorophenyl]cyclopropanesulfonamide
CID 82014016

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate?
The IUPAC name of ethyl 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate (CID 142760613) is ethyl 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate?
The canonical SMILES for ethyl 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate is CCOC(=O)C1=CCCC(S(=O)(=O)Nc2ccc(F)cc2Cl)CC1.
What is the InChIKey of ethyl 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate?
The InChIKey is KBSUUEGBZMTDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO4S/c1-2-23-16(20)11-4-3-5-13(8-6-11)24(21,22)19-15-9-7-12(18)10-14(15)17/h4,7,9-10,13,19H,2-3,5-6,8H2,1H3.
What are the key properties of ethyl 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate?
ethyl 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate has a molecular weight of 375.85 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chloro-4-fluorophenyl)sulfamoyl]cycloheptene-1-carboxylate is sourced from PubChem (CID 142760613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).