1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine

C12H20N2O2S2 — CID 113487228

IUPAC1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCSCCCCNc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C12H20N2O2S2/c1-17-8-4-3-7-14-12-6-5-10(9-11(12)13)18(2,15)16/h5-6,9,14H,3-4,7-8,13H2,1-2H3
InChIKeyBLWKPWDXWCIXAX-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.23
Rot. Bonds7

About 1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine

1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 113487228) has the molecular formula C12H20N2O2S2 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine
PubChem CID113487228
Molecular FormulaC12H20N2O2S2
Molecular Weight288.44 g/mol
Exact Mass288.10
IUPAC Name1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCSCCCCNc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C12H20N2O2S2/c1-17-8-4-3-7-14-12-6-5-10(9-11(12)13)18(2,15)16/h5-6,9,14H,3-4,7-8,13H2,1-2H3
InChIKeyBLWKPWDXWCIXAX-UHFFFAOYSA-N
XLogP2.23
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.23
H-Bond Donors ≤ 52
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

3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide
CID 113487240
N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 63965253
2-(2-amino-4-methylsulfonylanilino)-N-methylethanesulfonamide
CID 106333936
tert-butyl N-[3-(2-amino-4-methylsulfonylanilino)propyl]carbamate
CID 104932809
1-N-(2-cyclopentylethyl)-4-methylsulfonylbenzene-1,2-diamine
CID 54932454
4-fluoro-1-N-(3-methylsulfanylpropyl)benzene-1,2-diamine
CID 63982479
4-[2-(2-amino-4-methylsulfonylanilino)ethyl]phenol
CID 61238883
3-amino-4-[3-(methanesulfonamido)propylamino]benzenesulfonamide
CID 106333712
1-N-[2-(2-methylphenyl)ethyl]-4-methylsulfonylbenzene-1,2-diamine
CID 79756350
N-(3-methylsulfanylpropyl)-3-methylsulfonylaniline
CID 60924451
1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine
CID 114465328
4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine
CID 43448000

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine (CID 113487228) is 1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine is CSCCCCNc1ccc(S(C)(=O)=O)cc1N.
What is the InChIKey of 1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is BLWKPWDXWCIXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2/c1-17-8-4-3-7-14-12-6-5-10(9-11(12)13)18(2,15)16/h5-6,9,14H,3-4,7-8,13H2,1-2H3.
What are the key properties of 1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine?
1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 288.44 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-methylsulfanylbutyl)-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 113487228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).