N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,1-dioxothian-4-amine

C15H23NO4S — CID 60934699

IUPACN-[2-(2-methoxyethoxy)-4-methylphenyl]-1,1-dioxothian-4-amine
SMILESCOCCOc1cc(C)ccc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C15H23NO4S/c1-12-3-4-14(15(11-12)20-8-7-19-2)16-13-5-9-21(17,18)10-6-13/h3-4,11,13,16H,5-10H2,1-2H3
InChIKeyQZJGWFHUHSTWDI-UHFFFAOYSA-N
MW313.42 g/mol
LogP2.01
Rot. Bonds6

About N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,1-dioxothian-4-amine

N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,1-dioxothian-4-amine (PubChem CID 60934699) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)-4-methylphenyl]-1,1-dioxothian-4-amine
PubChem CID60934699
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC NameN-[2-(2-methoxyethoxy)-4-methylphenyl]-1,1-dioxothian-4-amine
SMILESCOCCOc1cc(C)ccc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C15H23NO4S/c1-12-3-4-14(15(11-12)20-8-7-19-2)16-13-5-9-21(17,18)10-6-13/h3-4,11,13,16H,5-10H2,1-2H3
InChIKeyQZJGWFHUHSTWDI-UHFFFAOYSA-N
XLogP2.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methoxyethoxy)-4-methylphenyl]cycloheptanamine
CID 60934945
N-[2-(2-methoxyethoxy)-4-methylphenyl]oxolan-3-amine
CID 63335368
N-(2,6-dimethylcyclohexyl)-2-(2-methoxyethoxy)-4-methylaniline
CID 63453168
N-(2-ethoxy-4-fluorophenyl)-1,1-dioxothian-4-amine
CID 43730186
N-(1-cyclopentylethyl)-2-(2-methoxyethoxy)-4-methylaniline
CID 62633183
N-cyclopentyl-2-methoxy-4-methylaniline
CID 60932098
N-[2-(2-methoxyethoxy)-4-methylphenyl]-2-methylthiolan-3-amine
CID 102671001
1-[4-(4-methyl-2-propoxyanilino)piperidin-1-yl]ethanone
CID 60935911
N-(2-methoxy-4-methylphenyl)cycloheptanamine
CID 54865924
N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364385
2-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975087
2-(cyclopropylmethylamino)-N-[2-(2-methoxyethoxy)-4-methylphenyl]acetamide;hydrochloride
CID 119726882

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,1-dioxothian-4-amine (CID 60934699) is N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,1-dioxothian-4-amine is COCCOc1cc(C)ccc1NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,1-dioxothian-4-amine?
The InChIKey is QZJGWFHUHSTWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-12-3-4-14(15(11-12)20-8-7-19-2)16-13-5-9-21(17,18)10-6-13/h3-4,11,13,16H,5-10H2,1-2H3.
What are the key properties of N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,1-dioxothian-4-amine?
N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,1-dioxothian-4-amine has a molecular weight of 313.42 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 60934699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).