1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane

C13H20N2O3S — CID 119963242

IUPAC1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane
SMILESCOc1cccc(CS(=O)(=O)N2CCCNCC2)c1
InChIInChI=1S/C13H20N2O3S/c1-18-13-5-2-4-12(10-13)11-19(16,17)15-8-3-6-14-7-9-15/h2,4-5,10,14H,3,6-9,11H2,1H3
InChIKeyRDDOJXJUPSJXBA-UHFFFAOYSA-N
MW284.38 g/mol
LogP0.82
Rot. Bonds4

About 1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane

1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane (PubChem CID 119963242) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane
PubChem CID119963242
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane
SMILESCOc1cccc(CS(=O)(=O)N2CCCNCC2)c1
InChIInChI=1S/C13H20N2O3S/c1-18-13-5-2-4-12(10-13)11-19(16,17)15-8-3-6-14-7-9-15/h2,4-5,10,14H,3,6-9,11H2,1H3
InChIKeyRDDOJXJUPSJXBA-UHFFFAOYSA-N
XLogP0.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methoxyphenyl)methylsulfonyl]-3,9-diazabicyclo[4.2.1]nonane
CID 119989223
1-(3-methoxyphenyl)-N-(2-piperazin-1-ylethyl)methanesulfonamide
CID 119966269
1-benzylsulfonyl-4-[2-(3-methoxyphenyl)ethyl]piperazine
CID 110412395
1-(3-methoxyphenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide
CID 119994792
methyl 4-(1,4-diazepan-1-ylsulfonylmethyl)benzoate
CID 43173155
1-[1-[(3-methoxyphenyl)methylsulfonyl]piperidin-3-yl]ethanamine
CID 119984276
3-(piperazin-1-ylsulfonylmethyl)benzoic acid
CID 61405271
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
CID 110799563
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
1-[4-(3-methoxyphenyl)butyl]piperazine
CID 94267853
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-3-(3-methoxyphenyl)propan-1-one
CID 110799357
1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane
CID 120707034

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane?
The IUPAC name of 1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane (CID 119963242) is 1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane is COc1cccc(CS(=O)(=O)N2CCCNCC2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane?
The InChIKey is RDDOJXJUPSJXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-18-13-5-2-4-12(10-13)11-19(16,17)15-8-3-6-14-7-9-15/h2,4-5,10,14H,3,6-9,11H2,1H3.
What are the key properties of 1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane?
1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane has a molecular weight of 284.38 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methylsulfonyl]-1,4-diazepane is sourced from PubChem (CID 119963242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).