1-(4-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepane

C13H20N2O3S — CID 82249735

IUPAC1-(4-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCNC(C)C2)cc1
InChIInChI=1S/C13H20N2O3S/c1-11-10-15(9-3-8-14-11)19(16,17)13-6-4-12(18-2)5-7-13/h4-7,11,14H,3,8-10H2,1-2H3
InChIKeySWHFIZZFDVBKHO-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.07
Rot. Bonds3

About 1-(4-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepane

1-(4-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepane (PubChem CID 82249735) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepane
PubChem CID82249735
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-(4-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepane
SMILESCOc1ccc(S(=O)(=O)N2CCCNC(C)C2)cc1
InChIInChI=1S/C13H20N2O3S/c1-11-10-15(9-3-8-14-11)19(16,17)13-6-4-12(18-2)5-7-13/h4-7,11,14H,3,8-10H2,1-2H3
InChIKeySWHFIZZFDVBKHO-UHFFFAOYSA-N
XLogP1.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982135
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611
[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576431
(2R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 51708398
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 119963371
3-(methoxymethyl)-1-(4-methoxyphenyl)sulfonylpiperidine
CID 121092316
[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanamine
CID 55210776
4-chloro-1-(4-methoxyphenyl)sulfonyl-3-methylpiperidine
CID 114683611
1-(4-methoxyphenyl)sulfonyl-2,2,5-trimethylpiperazine
CID 82252088
1-(4-methoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
CID 119981951
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxylate
CID 78913202
1-(benzenesulfonyl)-3-methylpiperazine;hydrochloride
CID 66582417

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepane?
The IUPAC name of 1-(4-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepane (CID 82249735) is 1-(4-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-(4-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepane?
The canonical SMILES for 1-(4-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepane is COc1ccc(S(=O)(=O)N2CCCNC(C)C2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepane?
The InChIKey is SWHFIZZFDVBKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-11-10-15(9-3-8-14-11)19(16,17)13-6-4-12(18-2)5-7-13/h4-7,11,14H,3,8-10H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepane?
1-(4-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepane has a molecular weight of 284.38 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepane is sourced from PubChem (CID 82249735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).