[(1S)-1-(2-chlorophenyl)ethyl] 2,4-dichloro-5-sulfamoylbenzoate

C15H12Cl3NO4S — CID 8762036

IUPAC[(1S)-1-(2-chlorophenyl)ethyl] 2,4-dichloro-5-sulfamoylbenzoate
SMILESC[C@H](OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)c1ccccc1Cl
InChIInChI=1S/C15H12Cl3NO4S/c1-8(9-4-2-3-5-11(9)16)23-15(20)10-6-14(24(19,21)22)13(18)7-12(10)17/h2-8H,1H3,(H2,19,21,22)/t8-/m0/s1
InChIKeySHJUVHPJLUOZKL-QMMMGPOBSA-N
MW408.69 g/mol
LogP4.21
Rot. Bonds4

About [(1S)-1-(2-chlorophenyl)ethyl] 2,4-dichloro-5-sulfamoylbenzoate

[(1S)-1-(2-chlorophenyl)ethyl] 2,4-dichloro-5-sulfamoylbenzoate (PubChem CID 8762036) has the molecular formula C15H12Cl3NO4S and a molecular weight of 408.69 g/mol. Its IUPAC name is [(1S)-1-(2-chlorophenyl)ethyl] 2,4-dichloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(1S)-1-(2-chlorophenyl)ethyl] 2,4-dichloro-5-sulfamoylbenzoate
PubChem CID8762036
Molecular FormulaC15H12Cl3NO4S
Molecular Weight408.69 g/mol
Exact Mass406.96
IUPAC Name[(1S)-1-(2-chlorophenyl)ethyl] 2,4-dichloro-5-sulfamoylbenzoate
SMILESC[C@H](OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)c1ccccc1Cl
InChIInChI=1S/C15H12Cl3NO4S/c1-8(9-4-2-3-5-11(9)16)23-15(20)10-6-14(24(19,21)22)13(18)7-12(10)17/h2-8H,1H3,(H2,19,21,22)/t8-/m0/s1
InChIKeySHJUVHPJLUOZKL-QMMMGPOBSA-N
XLogP4.21
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.69
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorophenyl)ethyl 4-chloro-3-sulfamoylbenzoate
CID 18083132
benzhydryl 2,4-dichloro-5-sulfamoylbenzoate
CID 30342257
1-(2-chlorophenyl)ethyl 2-methylsulfonylbenzoate
CID 18083137
1-(2-chlorophenyl)ethyl 5-sulfamoylthiophene-3-carboxylate
CID 18102722
[(1R)-1-(2-chlorophenyl)ethyl] carbamate
CID 89448731
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2,4-dichloro-5-sulfamoylbenzoate
CID 35963918
3-methoxypropyl 2,4-dichloro-5-sulfamoylbenzoate
CID 65381030
[(1R)-1-(2-chlorophenyl)ethyl] 3,5-diacetamidobenzoate
CID 31395856
[(1S)-1-(2-chlorophenyl)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570838
[(1R)-1-(2-chlorophenyl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209531
[(1S)-1-(2-chlorophenyl)ethyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 9066796
propan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 46638407

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] 2,4-dichloro-5-sulfamoylbenzoate?
The IUPAC name of [(1S)-1-(2-chlorophenyl)ethyl] 2,4-dichloro-5-sulfamoylbenzoate (CID 8762036) is [(1S)-1-(2-chlorophenyl)ethyl] 2,4-dichloro-5-sulfamoylbenzoate.
What is the SMILES notation for [(1S)-1-(2-chlorophenyl)ethyl] 2,4-dichloro-5-sulfamoylbenzoate?
The canonical SMILES for [(1S)-1-(2-chlorophenyl)ethyl] 2,4-dichloro-5-sulfamoylbenzoate is C[C@H](OC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl)c1ccccc1Cl.
What is the InChIKey of [(1S)-1-(2-chlorophenyl)ethyl] 2,4-dichloro-5-sulfamoylbenzoate?
The InChIKey is SHJUVHPJLUOZKL-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H12Cl3NO4S/c1-8(9-4-2-3-5-11(9)16)23-15(20)10-6-14(24(19,21)22)13(18)7-12(10)17/h2-8H,1H3,(H2,19,21,22)/t8-/m0/s1.
What are the key properties of [(1S)-1-(2-chlorophenyl)ethyl] 2,4-dichloro-5-sulfamoylbenzoate?
[(1S)-1-(2-chlorophenyl)ethyl] 2,4-dichloro-5-sulfamoylbenzoate has a molecular weight of 408.69 g/mol, XLogP of 4.21, 4 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] 2,4-dichloro-5-sulfamoylbenzoate is sourced from PubChem (CID 8762036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).