5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

C13H22N2O2S2 — CID 112656623

IUPAC5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1cc(N)ccc1C
InChIInChI=1S/C13H22N2O2S2/c1-5-12(9-18-4)15(3)19(16,17)13-8-11(14)7-6-10(13)2/h6-8,12H,5,9,14H2,1-4H3
InChIKeyXVCJLEGXVFDPLW-UHFFFAOYSA-N
MW302.47 g/mol
LogP2.34
Rot. Bonds6

About 5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide

5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (PubChem CID 112656623) has the molecular formula C13H22N2O2S2 and a molecular weight of 302.47 g/mol. Its IUPAC name is 5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
PubChem CID112656623
Molecular FormulaC13H22N2O2S2
Molecular Weight302.47 g/mol
Exact Mass302.11
IUPAC Name5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1cc(N)ccc1C
InChIInChI=1S/C13H22N2O2S2/c1-5-12(9-18-4)15(3)19(16,17)13-8-11(14)7-6-10(13)2/h6-8,12H,5,9,14H2,1-4H3
InChIKeyXVCJLEGXVFDPLW-UHFFFAOYSA-N
XLogP2.34
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-chloro-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115985199
2-amino-N,4-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656640
5-amino-2-bromo-N-methyl-N-pentan-3-ylbenzenesulfonamide
CID 65206520
4-amino-2,6-dibromo-N-methyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 115985226
5-amino-N,N-diethyl-2-methylbenzenesulfonamide
CID 3643281
3-butan-2-ylsulfonyl-4-methylaniline
CID 81191209
5-bromo-N,4-dimethyl-N-(1-methylsulfanylbutan-2-yl)thiophene-2-sulfonamide
CID 112551441
5-amino-N,2-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43271671
5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 114625158
N,5-dimethyl-N-(1-methylsulfanylbutan-2-yl)-1H-pyrazole-4-sulfonamide
CID 112551419
5-amino-2-fluoro-N,3-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 80645767
5-amino-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-methylbenzenesulfonamide
CID 103187524

Frequently Asked Questions

What is the IUPAC name of 5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide (CID 112656623) is 5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is CCC(CSC)N(C)S(=O)(=O)c1cc(N)ccc1C.
What is the InChIKey of 5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
The InChIKey is XVCJLEGXVFDPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S2/c1-5-12(9-18-4)15(3)19(16,17)13-8-11(14)7-6-10(13)2/h6-8,12H,5,9,14H2,1-4H3.
What are the key properties of 5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide?
5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide has a molecular weight of 302.47 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 112656623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).