3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide

C11H19N3O2S2 — CID 113487240

IUPAC3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide
SMILESCSCCCCNc1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C11H19N3O2S2/c1-17-7-3-2-6-14-11-5-4-9(8-10(11)12)18(13,15)16/h4-5,8,14H,2-3,6-7,12H2,1H3,(H2,13,15,16)
InChIKeyCJJMKESIMRBIRU-UHFFFAOYSA-N
MW289.43 g/mol
LogP1.47
Rot. Bonds7

About 3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide

3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide (PubChem CID 113487240) has the molecular formula C11H19N3O2S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide
PubChem CID113487240
Molecular FormulaC11H19N3O2S2
Molecular Weight289.43 g/mol
Exact Mass289.09
IUPAC Name3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide
SMILESCSCCCCNc1ccc(S(N)(=O)=O)cc1N
InChIInChI=1S/C11H19N3O2S2/c1-17-7-3-2-6-14-11-5-4-9(8-10(11)12)18(13,15)16/h4-5,8,14H,2-3,6-7,12H2,1H3,(H2,13,15,16)
InChIKeyCJJMKESIMRBIRU-UHFFFAOYSA-N
XLogP1.47
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine
CID 113487228
3-amino-4-[3-(methanesulfonamido)propylamino]benzenesulfonamide
CID 106333712
4-chloro-3-(3-methylsulfanylpropylamino)benzenesulfonamide
CID 43745778
4-(3-methylsulfanylpropylamino)-3-nitrobenzenesulfonamide
CID 67226820
3-amino-4-(3-phenylpropylamino)benzenesulfonamide
CID 60906277
3-amino-4-(2-ethoxyethylamino)benzenesulfonamide
CID 43591103
N-[2-(2-amino-4-sulfamoylanilino)ethyl]acetamide
CID 43552749
4-fluoro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 63982479
3-amino-4-(2-methylbutan-2-ylamino)benzenesulfonamide
CID 43153449
3-amino-4-[2-(2-methylphenyl)ethylamino]benzenesulfonamide
CID 79756339
2-methyl-5-(4-methylsulfanylbutylamino)benzenesulfonamide
CID 103087246
3-amino-4-(2,3-dimethylbutylamino)benzenesulfonamide
CID 64568212

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide?
The IUPAC name of 3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide (CID 113487240) is 3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide?
The canonical SMILES for 3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide is CSCCCCNc1ccc(S(N)(=O)=O)cc1N.
What is the InChIKey of 3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide?
The InChIKey is CJJMKESIMRBIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S2/c1-17-7-3-2-6-14-11-5-4-9(8-10(11)12)18(13,15)16/h4-5,8,14H,2-3,6-7,12H2,1H3,(H2,13,15,16).
What are the key properties of 3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide?
3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide has a molecular weight of 289.43 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide is sourced from PubChem (CID 113487240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).