3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide

C12H17ClN2O3S — CID 114379143

IUPAC3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESCc1c(N)cc(Cl)cc1S(=O)(=O)NCC1CCOC1
InChIInChI=1S/C12H17ClN2O3S/c1-8-11(14)4-10(13)5-12(8)19(16,17)15-6-9-2-3-18-7-9/h4-5,9,15H,2-3,6-7,14H2,1H3
InChIKeyJHTRRPYOCPBOCA-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.55
Rot. Bonds4

About 3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide

3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide (PubChem CID 114379143) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
PubChem CID114379143
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
SMILESCc1c(N)cc(Cl)cc1S(=O)(=O)NCC1CCOC1
InChIInChI=1S/C12H17ClN2O3S/c1-8-11(14)4-10(13)5-12(8)19(16,17)15-6-9-2-3-18-7-9/h4-5,9,15H,2-3,6-7,14H2,1H3
InChIKeyJHTRRPYOCPBOCA-UHFFFAOYSA-N
XLogP1.55
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methyl-3-(oxolan-3-ylmethylsulfamoyl)benzoic acid
CID 82875290
3-amino-5-chloro-2-fluoro-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 103050953
3-amino-5-chloro-2-methyl-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 114380331
3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzenesulfonamide
CID 114379022
3-amino-5-chloro-N-[(2-hydroxycyclopentyl)methyl]-2-methylbenzenesulfonamide
CID 114379842
3-amino-5-chloro-N-(2-cyclobutylethyl)-2-methylbenzenesulfonamide
CID 114380201
3-amino-5-chloro-N-(2-cyclopentylethyl)-2-methylbenzenesulfonamide
CID 114379038
3-amino-2,4-difluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 107343305
5-amino-2-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61116313
3-amino-2,6-dimethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61114424
3-amino-5-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 61116503
4-chloro-N-[[(3R)-oxolan-3-yl]methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 94061203

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide (CID 114379143) is 3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide is Cc1c(N)cc(Cl)cc1S(=O)(=O)NCC1CCOC1.
What is the InChIKey of 3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
The InChIKey is JHTRRPYOCPBOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-8-11(14)4-10(13)5-12(8)19(16,17)15-6-9-2-3-18-7-9/h4-5,9,15H,2-3,6-7,14H2,1H3.
What are the key properties of 3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide?
3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide has a molecular weight of 304.80 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 114379143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).