3-amino-5-chloro-2-methyl-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide

C13H19ClN2O3S — CID 114380331

IUPAC3-amino-5-chloro-2-methyl-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
SMILESCc1c(N)cc(Cl)cc1S(=O)(=O)NC(C)C1CCOC1
InChIInChI=1S/C13H19ClN2O3S/c1-8-12(15)5-11(14)6-13(8)20(17,18)16-9(2)10-3-4-19-7-10/h5-6,9-10,16H,3-4,7,15H2,1-2H3
InChIKeyJHYNJDJOIPBWFF-UHFFFAOYSA-N
MW318.83 g/mol
LogP1.93
Rot. Bonds4

About 3-amino-5-chloro-2-methyl-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide

3-amino-5-chloro-2-methyl-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide (PubChem CID 114380331) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-amino-5-chloro-2-methyl-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-2-methyl-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
PubChem CID114380331
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name3-amino-5-chloro-2-methyl-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
SMILESCc1c(N)cc(Cl)cc1S(=O)(=O)NC(C)C1CCOC1
InChIInChI=1S/C13H19ClN2O3S/c1-8-12(15)5-11(14)6-13(8)20(17,18)16-9(2)10-3-4-19-7-10/h5-6,9-10,16H,3-4,7,15H2,1-2H3
InChIKeyJHYNJDJOIPBWFF-UHFFFAOYSA-N
XLogP1.93
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.93
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

3-amino-5-chloro-2-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 114379143
2-chloro-4-cyano-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 103989534
5-bromo-4-chloro-N-[1-(oxolan-3-yl)ethyl]thiophene-2-sulfonamide
CID 115685447
3-amino-5-chloro-2-methyl-N-pentan-2-ylbenzenesulfonamide
CID 114378688
4-bromo-2-fluoro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 116528880
3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide
CID 114379488
3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
CID 114380051
3-[1-(sulfamoylamino)ethyl]oxolane
CID 115650630
N-[1-(oxolan-3-yl)ethyl]naphthalene-1-sulfonamide
CID 115684208
3-amino-5-chloro-2-methyl-N-(1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 114379335
5-bromo-2-nitro-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 115650639
3-amino-5-chloro-2-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 104963329

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-2-methyl-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-2-methyl-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide (CID 114380331) is 3-amino-5-chloro-2-methyl-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-2-methyl-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-2-methyl-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide is Cc1c(N)cc(Cl)cc1S(=O)(=O)NC(C)C1CCOC1.
What is the InChIKey of 3-amino-5-chloro-2-methyl-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide?
The InChIKey is JHYNJDJOIPBWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-8-12(15)5-11(14)6-13(8)20(17,18)16-9(2)10-3-4-19-7-10/h5-6,9-10,16H,3-4,7,15H2,1-2H3.
What are the key properties of 3-amino-5-chloro-2-methyl-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide?
3-amino-5-chloro-2-methyl-N-[1-(oxolan-3-yl)ethyl]benzenesulfonamide has a molecular weight of 318.83 g/mol, XLogP of 1.93, 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-[1-(oxolan-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 114380331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).