5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide

C12H19ClN2O3S — CID 104758539

IUPAC5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide
SMILESCOC(C)(C)CNS(=O)(=O)c1cc(N)c(Cl)cc1C
InChIInChI=1S/C12H19ClN2O3S/c1-8-5-9(13)10(14)6-11(8)19(16,17)15-7-12(2,3)18-4/h5-6,15H,7,14H2,1-4H3
InChIKeyKMJACNOCMPHIPQ-UHFFFAOYSA-N
MW306.82 g/mol
LogP1.93
Rot. Bonds5

About 5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide

5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide (PubChem CID 104758539) has the molecular formula C12H19ClN2O3S and a molecular weight of 306.82 g/mol. Its IUPAC name is 5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide
PubChem CID104758539
Molecular FormulaC12H19ClN2O3S
Molecular Weight306.82 g/mol
Exact Mass306.08
IUPAC Name5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide
SMILESCOC(C)(C)CNS(=O)(=O)c1cc(N)c(Cl)cc1C
InChIInChI=1S/C12H19ClN2O3S/c1-8-5-9(13)10(14)6-11(8)19(16,17)15-7-12(2,3)18-4/h5-6,15H,7,14H2,1-4H3
InChIKeyKMJACNOCMPHIPQ-UHFFFAOYSA-N
XLogP1.93
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
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

4-amino-N-(2-methoxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 104765425
5-amino-4-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-2-methylbenzenesulfonamide
CID 106140330
3-amino-N-(2-methoxy-2-methylpropyl)-2,5-dimethylbenzenesulfonamide
CID 104758528
5-[(2-methoxy-2-methylpropyl)sulfamoyl]-2,4-dimethylbenzoic acid
CID 104655119
5-amino-4-bromo-N-(2-ethoxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 114940420
5-(aminomethyl)-N-(2-methoxy-2-methylpropyl)-2-methylfuran-3-sulfonamide
CID 106079921
5-[(5-amino-4-chloro-2-methylphenyl)sulfonylamino]pentanamide
CID 106233651
5-amino-4-chloro-N-[3-(2-hydroxyethoxy)propyl]-2-methylbenzenesulfonamide
CID 106308667
4-bromo-2,6-dichloro-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 115650766
5-amino-4-chloro-2-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzenesulfonamide
CID 106413633
5-amino-4-chloro-N-hex-5-ynyl-2-methylbenzenesulfonamide
CID 106208464
5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115454066

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide (CID 104758539) is 5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide is COC(C)(C)CNS(=O)(=O)c1cc(N)c(Cl)cc1C.
What is the InChIKey of 5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide?
The InChIKey is KMJACNOCMPHIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3S/c1-8-5-9(13)10(14)6-11(8)19(16,17)15-7-12(2,3)18-4/h5-6,15H,7,14H2,1-4H3.
What are the key properties of 5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide?
5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide has a molecular weight of 306.82 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 104758539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).