4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate

C12H13ClNO5S- — CID 2095487

IUPAC4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
SMILESO=C([O-])c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C12H14ClNO5S/c13-10-4-3-8(12(15)16)6-11(10)20(17,18)14-7-9-2-1-5-19-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)/p-1/t9-/m0/s1
InChIKeyIUKNUIPYYGWRKE-VIFPVBQESA-M
MW318.76 g/mol
LogP0.16
Rot. Bonds5

About 4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate

4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate (PubChem CID 2095487) has the molecular formula C12H13ClNO5S- and a molecular weight of 318.76 g/mol. Its IUPAC name is 4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate.

Molecular Properties

Compound Name4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
PubChem CID2095487
Molecular FormulaC12H13ClNO5S-
Molecular Weight318.76 g/mol
Exact Mass318.02
IUPAC Name4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
SMILESO=C([O-])c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1
InChIInChI=1S/C12H14ClNO5S/c13-10-4-3-8(12(15)16)6-11(10)20(17,18)14-7-9-2-1-5-19-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)/p-1/t9-/m0/s1
InChIKeyIUKNUIPYYGWRKE-VIFPVBQESA-M
XLogP0.16
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-2-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43100522
4-chloro-N-(3-methylbutyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46514472
2,4,5-trichloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2897340
4-chloro-N-(3,4-difluorophenyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 46798639
[(3S)-2-oxooxolan-3-yl] 4-chloro-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 8645553
4-chloro-N-(2,4-dimethylphenyl)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9342591
4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-(1-phenylethyl)benzamide
CID 55346360
2-chloro-5-[(3-methylbutanoylamino)carbamoyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 46514467
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55366048
4-chloro-N-[(4-methylphenyl)methyl]-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 9473645
2-chloro-5-(4-methoxypiperidine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55485002
4-chloro-3-(oxolan-2-ylmethylsulfamoyl)-N-[2-(trifluoromethyl)cyclohexyl]benzamide
CID 55546561

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate?
The IUPAC name of 4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate (CID 2095487) is 4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate.
What is the SMILES notation for 4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate?
The canonical SMILES for 4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate is O=C([O-])c1ccc(Cl)c(S(=O)(=O)NC[C@@H]2CCCO2)c1.
What is the InChIKey of 4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate?
The InChIKey is IUKNUIPYYGWRKE-VIFPVBQESA-M. The full InChI is InChI=1S/C12H14ClNO5S/c13-10-4-3-8(12(15)16)6-11(10)20(17,18)14-7-9-2-1-5-19-9/h3-4,6,9,14H,1-2,5,7H2,(H,15,16)/p-1/t9-/m0/s1.
What are the key properties of 4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate?
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate has a molecular weight of 318.76 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate is sourced from PubChem (CID 2095487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).