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

C10H16N2O3S — CID 43447963

IUPAC1-N-(2-methoxyethyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCOCCNc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C10H16N2O3S/c1-15-6-5-12-10-4-3-8(7-9(10)11)16(2,13)14/h3-4,7,12H,5-6,11H2,1-2H3
InChIKeyPTAASAQVEIEYQQ-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.73
Rot. Bonds5

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

1-N-(2-methoxyethyl)-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 43447963) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 1-N-(2-methoxyethyl)-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-methoxyethyl)-4-methylsulfonylbenzene-1,2-diamine
PubChem CID43447963
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name1-N-(2-methoxyethyl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCOCCNc1ccc(S(C)(=O)=O)cc1N
InChIInChI=1S/C10H16N2O3S/c1-15-6-5-12-10-4-3-8(7-9(10)11)16(2,13)14/h3-4,7,12H,5-6,11H2,1-2H3
InChIKeyPTAASAQVEIEYQQ-UHFFFAOYSA-N
XLogP0.73
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.73
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

2-(Morpholin-4-yl)-5-(piperidine-1-sulfonyl)aniline
CID 3870903
1-(4-(Methylsulfonyl)phenyl)piperazine
CID 735904
2-(Morpholin-4-yl)-5-(morpholine-4-sulfonyl)aniline
CID 3585374
5-(Morpholine-4-sulfonyl)-2-(piperidin-1-yl)aniline
CID 4461797
4-methylsulfonyl-2-nitro-N-(oxolan-2-ylmethyl)aniline
CID 4782409
3-amino-4-(cyclohexylamino)-N-methylbenzenesulfonamide
CID 43449113
3-amino-4-(cyclohexylamino)-N-ethylbenzenesulfonamide
CID 121334908
3-amino-4-(cyclopentylamino)-N-ethylbenzenesulfonamide
CID 121334950
3-amino-4-(cyclopropylamino)-N-ethylbenzenesulfonamide
CID 121334953
3-amino-4-(cyclohexylamino)-N-(2-methoxyethyl)benzenesulfonamide
CID 145953734
3-amino-4-(cyclohexylamino)-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 145955557
4-methylsulfonyl-N-(2-morpholin-4-ylethyl)-2-nitroaniline
CID 4841799

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methoxyethyl)-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-(2-methoxyethyl)-4-methylsulfonylbenzene-1,2-diamine (CID 43447963) is 1-N-(2-methoxyethyl)-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-methoxyethyl)-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-methoxyethyl)-4-methylsulfonylbenzene-1,2-diamine is COCCNc1ccc(S(C)(=O)=O)cc1N.
What is the InChIKey of 1-N-(2-methoxyethyl)-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is PTAASAQVEIEYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-15-6-5-12-10-4-3-8(7-9(10)11)16(2,13)14/h3-4,7,12H,5-6,11H2,1-2H3.
What are the key properties of 1-N-(2-methoxyethyl)-4-methylsulfonylbenzene-1,2-diamine?
1-N-(2-methoxyethyl)-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 244.32 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methoxyethyl)-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 43447963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).