3-chloro-2-methyl-N-(1-methylsulfinylpropan-2-yl)-5-sulfamoylbenzamide

C12H17ClN2O4S2 — CID 107101053

IUPAC3-chloro-2-methyl-N-(1-methylsulfinylpropan-2-yl)-5-sulfamoylbenzamide
SMILESCc1c(Cl)cc(S(N)(=O)=O)cc1C(=O)NC(C)CS(C)=O
InChIInChI=1S/C12H17ClN2O4S2/c1-7(6-20(3)17)15-12(16)10-4-9(21(14,18)19)5-11(13)8(10)2/h4-5,7H,6H2,1-3H3,(H,15,16)(H2,14,18,19)
InChIKeyDQTCATJXXPZIPN-UHFFFAOYSA-N
MW352.87 g/mol
LogP0.79
Rot. Bonds5

About 3-chloro-2-methyl-N-(1-methylsulfinylpropan-2-yl)-5-sulfamoylbenzamide

3-chloro-2-methyl-N-(1-methylsulfinylpropan-2-yl)-5-sulfamoylbenzamide (PubChem CID 107101053) has the molecular formula C12H17ClN2O4S2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(1-methylsulfinylpropan-2-yl)-5-sulfamoylbenzamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(1-methylsulfinylpropan-2-yl)-5-sulfamoylbenzamide
PubChem CID107101053
Molecular FormulaC12H17ClN2O4S2
Molecular Weight352.87 g/mol
Exact Mass352.03
IUPAC Name3-chloro-2-methyl-N-(1-methylsulfinylpropan-2-yl)-5-sulfamoylbenzamide
SMILESCc1c(Cl)cc(S(N)(=O)=O)cc1C(=O)NC(C)CS(C)=O
InChIInChI=1S/C12H17ClN2O4S2/c1-7(6-20(3)17)15-12(16)10-4-9(21(14,18)19)5-11(13)8(10)2/h4-5,7H,6H2,1-3H3,(H,15,16)(H2,14,18,19)
InChIKeyDQTCATJXXPZIPN-UHFFFAOYSA-N
XLogP0.79
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-(1-cyclobutylethyl)-2-methyl-5-sulfamoylbenzamide
CID 107101061
3-chloro-N-(2-methoxyethyl)-2-methyl-5-sulfamoylbenzamide
CID 107100880
3-chloro-2-methyl-N-(2-methylsulfonylethyl)-5-sulfamoylbenzamide
CID 107100939
3-chloro-2-methyl-5-sulfamoylbenzamide
CID 107100898
2,5-dichloro-N-(1-methylsulfinylpropan-2-yl)pyridine-4-carboxamide
CID 114918896
3-chloro-4-methyl-5-(pentan-3-ylcarbamoyl)benzenesulfonyl chloride
CID 107100588
5-amino-2-chloro-N-(1-methylsulfinylpropan-2-yl)pyridine-4-carboxamide
CID 114089576
3-chloro-N-(1-ethylcyclobutyl)-2-methyl-5-sulfamoylbenzamide
CID 107101056
3-chloro-N-(3-cyclopropylpropyl)-2-methyl-5-sulfamoylbenzamide
CID 107101066
2,3-dimethyl-N-(3-methylpentan-2-yl)-5-sulfamoylbenzamide
CID 65387258
3-methoxypropyl 3-chloro-2-methyl-5-sulfamoylbenzoate
CID 107101090
methyl (2S)-2-[(2,3-dimethyl-5-sulfamoylbenzoyl)amino]-3-methylbutanoate
CID 125135704

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(1-methylsulfinylpropan-2-yl)-5-sulfamoylbenzamide?
The IUPAC name of 3-chloro-2-methyl-N-(1-methylsulfinylpropan-2-yl)-5-sulfamoylbenzamide (CID 107101053) is 3-chloro-2-methyl-N-(1-methylsulfinylpropan-2-yl)-5-sulfamoylbenzamide.
What is the SMILES notation for 3-chloro-2-methyl-N-(1-methylsulfinylpropan-2-yl)-5-sulfamoylbenzamide?
The canonical SMILES for 3-chloro-2-methyl-N-(1-methylsulfinylpropan-2-yl)-5-sulfamoylbenzamide is Cc1c(Cl)cc(S(N)(=O)=O)cc1C(=O)NC(C)CS(C)=O.
What is the InChIKey of 3-chloro-2-methyl-N-(1-methylsulfinylpropan-2-yl)-5-sulfamoylbenzamide?
The InChIKey is DQTCATJXXPZIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S2/c1-7(6-20(3)17)15-12(16)10-4-9(21(14,18)19)5-11(13)8(10)2/h4-5,7H,6H2,1-3H3,(H,15,16)(H2,14,18,19).
What are the key properties of 3-chloro-2-methyl-N-(1-methylsulfinylpropan-2-yl)-5-sulfamoylbenzamide?
3-chloro-2-methyl-N-(1-methylsulfinylpropan-2-yl)-5-sulfamoylbenzamide has a molecular weight of 352.87 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-(1-methylsulfinylpropan-2-yl)-5-sulfamoylbenzamide is sourced from PubChem (CID 107101053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).