2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide

C12H20N2O2S2 — CID 103087246

IUPAC2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide
SMILESCSCCCCNc1ccc(C)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H20N2O2S2/c1-10-5-6-11(9-12(10)18(13,15)16)14-7-3-4-8-17-2/h5-6,9,14H,3-4,7-8H2,1-2H3,(H2,13,15,16)
InChIKeyMIHHHLBWDZJAFI-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.20
Rot. Bonds7

About 2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide

2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide (PubChem CID 103087246) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide
PubChem CID103087246
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide
SMILESCSCCCCNc1ccc(C)c(S(N)(=O)=O)c1
InChIInChI=1S/C12H20N2O2S2/c1-10-5-6-11(9-12(10)18(13,15)16)14-7-3-4-8-17-2/h5-6,9,14H,3-4,7-8H2,1-2H3,(H2,13,15,16)
InChIKeyMIHHHLBWDZJAFI-UHFFFAOYSA-N
XLogP2.20
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-(pentylamino)benzenesulfonamide
CID 28653503
N-[2-methyl-5-(4-methylsulfanylbutylamino)phenyl]acetamide
CID 103087677
3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline
CID 103088379
3-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103087126
[4-(3-methylsulfanylpropylamino)phenyl]methanesulfonamide
CID 43745155
tert-butyl N-[3-(4-methyl-3-sulfamoylanilino)propyl]carbamate
CID 103821639
3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide
CID 113487240
N-(5-methylsulfanylpentyl)naphthalen-2-amine
CID 114127751
4-(4-methylsulfanylbutylamino)benzamide
CID 103087176
2-methoxy-5-(pentylamino)benzenesulfonamide
CID 143880253
2-methoxy-4-N-(6-methylsulfanylhexyl)benzene-1,4-diamine
CID 114124775
2,5-difluoro-4-methyl-N-(4-methylsulfanylbutyl)aniline
CID 103585178

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide?
The IUPAC name of 2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide (CID 103087246) is 2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide.
What is the SMILES notation for 2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide?
The canonical SMILES for 2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide is CSCCCCNc1ccc(C)c(S(N)(=O)=O)c1.
What is the InChIKey of 2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide?
The InChIKey is MIHHHLBWDZJAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-10-5-6-11(9-12(10)18(13,15)16)14-7-3-4-8-17-2/h5-6,9,14H,3-4,7-8H2,1-2H3,(H2,13,15,16).
What are the key properties of 2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide?
2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide has a molecular weight of 288.44 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide is sourced from PubChem (CID 103087246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).