1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride

C14H23ClN2O4S — CID 119963342

IUPAC1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCNCC2)cc1OC.Cl
InChIInChI=1S/C14H22N2O4S.ClH/c1-11-9-12(19-2)13(20-3)10-14(11)21(17,18)16-7-4-5-15-6-8-16;/h9-10,15H,4-8H2,1-3H3;1H
InChIKeySODQHFMVOMBEMZ-UHFFFAOYSA-N
MW350.87 g/mol
LogP1.42
Rot. Bonds4

About 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride

1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride (PubChem CID 119963342) has the molecular formula C14H23ClN2O4S and a molecular weight of 350.87 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
PubChem CID119963342
Molecular FormulaC14H23ClN2O4S
Molecular Weight350.87 g/mol
Exact Mass350.11
IUPAC Name1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCOc1cc(C)c(S(=O)(=O)N2CCCNCC2)cc1OC.Cl
InChIInChI=1S/C14H22N2O4S.ClH/c1-11-9-12(19-2)13(20-3)10-14(11)21(17,18)16-7-4-5-15-6-8-16;/h9-10,15H,4-8H2,1-3H3;1H
InChIKeySODQHFMVOMBEMZ-UHFFFAOYSA-N
XLogP1.42
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methoxy-2,5-dimethylphenyl)sulfonylpiperidine
CID 801464
(3S)-1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-3-methylpiperazine
CID 104976424
1-(5-chloro-4-methoxy-2-methylphenyl)sulfonylpiperidine
CID 110757932
1-[2-methyl-4-(trifluoromethyl)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 120999360
methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate
CID 119963560
1-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperidine
CID 778428
4-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperazine-1-carbaldehyde
CID 110758854
1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane
CID 120707034
1-(2-methyl-4-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963542
3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid
CID 61405052
1-[1-(4,5-dimethoxy-2-methylphenyl)sulfonylpiperidin-3-yl]azepane
CID 86900555
1-(2,5-dimethylphenyl)sulfonylpiperazine;hydrochloride
CID 119961871

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride?
The IUPAC name of 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride (CID 119963342) is 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride is COc1cc(C)c(S(=O)(=O)N2CCCNCC2)cc1OC.Cl.
What is the InChIKey of 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride?
The InChIKey is SODQHFMVOMBEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S.ClH/c1-11-9-12(19-2)13(20-3)10-14(11)21(17,18)16-7-4-5-15-6-8-16;/h9-10,15H,4-8H2,1-3H3;1H.
What are the key properties of 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride?
1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride has a molecular weight of 350.87 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride is sourced from PubChem (CID 119963342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).