1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine

C13H15ClN2O2S2 — CID 61468882

IUPAC1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine
SMILESCC(Nc1ccc(S(C)(=O)=O)cc1N)c1ccc(Cl)s1
InChIInChI=1S/C13H15ClN2O2S2/c1-8(12-5-6-13(14)19-12)16-11-4-3-9(7-10(11)15)20(2,17)18/h3-8,16H,15H2,1-2H3
InChIKeyJVSAMJKRLRJYMI-UHFFFAOYSA-N
MW330.86 g/mol
LogP3.56
Rot. Bonds4

About 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine

1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 61468882) has the molecular formula C13H15ClN2O2S2 and a molecular weight of 330.86 g/mol. Its IUPAC name is 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine
PubChem CID61468882
Molecular FormulaC13H15ClN2O2S2
Molecular Weight330.86 g/mol
Exact Mass330.03
IUPAC Name1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine
SMILESCC(Nc1ccc(S(C)(=O)=O)cc1N)c1ccc(Cl)s1
InChIInChI=1S/C13H15ClN2O2S2/c1-8(12-5-6-13(14)19-12)16-11-4-3-9(7-10(11)15)20(2,17)18/h3-8,16H,15H2,1-2H3
InChIKeyJVSAMJKRLRJYMI-UHFFFAOYSA-N
XLogP3.56
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
CID 54955056
5-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]-N-methylbenzenesulfonamide
CID 103286857
4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine
CID 64630594
3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4,5-dimethylbenzenesulfonamide
CID 61468769
3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluorobenzenesulfonamide
CID 61468700
1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-iodobenzene-1,4-diamine
CID 66093344
4-N-[1-(5-chlorothiophen-2-yl)ethyl]pyridine-3,4-diamine
CID 61469011
N-[4-[1-(5-chlorothiophen-2-yl)ethylamino]-2-methylphenyl]methanesulfonamide
CID 43741247
6-amino-5-[1-(5-chlorothiophen-2-yl)ethylamino]-3H-1,3-benzoxazol-2-one
CID 115425325
4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-methylbenzene-1,4-diamine
CID 54954956
3-amino-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-fluoro-5-methylbenzenesulfonamide
CID 115421448
6-N-[1-(5-chlorothiophen-2-yl)ethyl]-1H-indazole-5,6-diamine
CID 107489383

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine (CID 61468882) is 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine is CC(Nc1ccc(S(C)(=O)=O)cc1N)c1ccc(Cl)s1.
What is the InChIKey of 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is JVSAMJKRLRJYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O2S2/c1-8(12-5-6-13(14)19-12)16-11-4-3-9(7-10(11)15)20(2,17)18/h3-8,16H,15H2,1-2H3.
What are the key properties of 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine?
1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 330.86 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 61468882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).