N-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine

C13H18ClNO3S — CID 104815757

IUPACN-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine
SMILESCOc1cccc(Cl)c1CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H18ClNO3S/c1-18-13-4-2-3-12(14)11(13)9-15-10-5-7-19(16,17)8-6-10/h2-4,10,15H,5-9H2,1H3
InChIKeyFNMRGYDIVXOLCA-UHFFFAOYSA-N
MW303.81 g/mol
LogP2.02
Rot. Bonds4

About N-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine

N-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine (PubChem CID 104815757) has the molecular formula C13H18ClNO3S and a molecular weight of 303.81 g/mol. Its IUPAC name is N-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine
PubChem CID104815757
Molecular FormulaC13H18ClNO3S
Molecular Weight303.81 g/mol
Exact Mass303.07
IUPAC NameN-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine
SMILESCOc1cccc(Cl)c1CNC1CCS(=O)(=O)CC1
InChIInChI=1S/C13H18ClNO3S/c1-18-13-4-2-3-12(14)11(13)9-15-10-5-7-19(16,17)8-6-10/h2-4,10,15H,5-9H2,1H3
InChIKeyFNMRGYDIVXOLCA-UHFFFAOYSA-N
XLogP2.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1,1-dioxothian-4-yl)amino]methyl]-6-methoxyphenol
CID 43615074
N-[(2-chloro-6-methoxyphenyl)methyl]-3-methylcyclobutan-1-amine
CID 115671630
N-[(2-chloro-6-methoxyphenyl)methyl]-4-ethylcycloheptan-1-amine
CID 103291935
N-[(2-chloro-6-methoxyphenyl)methyl]-3-propan-2-ylcyclobutan-1-amine
CID 103562453
N-[(2-chloro-6-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 103291927
5-[(2-chloro-6-methoxyphenyl)methylamino]-1-methylpiperidin-2-one
CID 115641852
N-[(2-chloro-6-methoxyphenyl)methyl]-2,6-dimethylcyclohexan-1-amine
CID 103292030
N-[(2-chloro-6-methoxyphenyl)methyl]-2-methylcyclopentan-1-amine
CID 104815987
N-[(2-chloro-6-methoxyphenyl)methyl]spiro[3.5]nonan-3-amine
CID 103292227
2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-6-methoxyphenol
CID 43190971
N-[(2-chloro-6-methoxyphenyl)methyl]-2-propan-2-yloxan-4-amine
CID 103897258
N-[[2-chloro-6-(2,3-dimethylphenoxy)phenyl]methyl]cyclopropanamine
CID 43282801

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine (CID 104815757) is N-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine is COc1cccc(Cl)c1CNC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine?
The InChIKey is FNMRGYDIVXOLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3S/c1-18-13-4-2-3-12(14)11(13)9-15-10-5-7-19(16,17)8-6-10/h2-4,10,15H,5-9H2,1H3.
What are the key properties of N-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine?
N-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine has a molecular weight of 303.81 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methoxyphenyl)methyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 104815757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).