1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride

C13H21ClN2O3S — CID 120999396

IUPAC1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCCOc1cccc(S(=O)(=O)N2CCCNCC2)c1.Cl
InChIInChI=1S/C13H20N2O3S.ClH/c1-2-18-12-5-3-6-13(11-12)19(16,17)15-9-4-7-14-8-10-15;/h3,5-6,11,14H,2,4,7-10H2,1H3;1H
InChIKeyUCOBEOLSFSNQJN-UHFFFAOYSA-N
MW320.84 g/mol
LogP1.49
Rot. Bonds4

About 1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride

1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride (PubChem CID 120999396) has the molecular formula C13H21ClN2O3S and a molecular weight of 320.84 g/mol. Its IUPAC name is 1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
PubChem CID120999396
Molecular FormulaC13H21ClN2O3S
Molecular Weight320.84 g/mol
Exact Mass320.10
IUPAC Name1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
SMILESCCOc1cccc(S(=O)(=O)N2CCCNCC2)c1.Cl
InChIInChI=1S/C13H20N2O3S.ClH/c1-2-18-12-5-3-6-13(11-12)19(16,17)15-9-4-7-14-8-10-15;/h3,5-6,11,14H,2,4,7-10H2,1H3;1H
InChIKeyUCOBEOLSFSNQJN-UHFFFAOYSA-N
XLogP1.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethoxyphenyl)sulfonylpyrrolidine
CID 141152893
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963332
1-(3,4-diethoxyphenyl)sulfonyl-1,4-diazepane
CID 119963333
1-[3-(1,4-diazepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119963642
1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 119963555
1-[3-(bromomethyl)phenyl]sulfonyl-1,4-diazepane
CID 71650578
3-(1,4-diazepan-1-ylsulfonyl)-N,N-dimethylbenzenesulfonamide
CID 119963222
1-(3-phenylphenyl)sulfonyl-1,4-diazepane
CID 120999353
1-[4-(4-ethoxyphenoxy)phenyl]sulfonylpiperazine
CID 4738891
1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963409
7-(3-ethoxyphenyl)sulfonyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine
CID 166179045
3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
CID 61405195

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride?
The IUPAC name of 1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride (CID 120999396) is 1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride is CCOc1cccc(S(=O)(=O)N2CCCNCC2)c1.Cl.
What is the InChIKey of 1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride?
The InChIKey is UCOBEOLSFSNQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S.ClH/c1-2-18-12-5-3-6-13(11-12)19(16,17)15-9-4-7-14-8-10-15;/h3,5-6,11,14H,2,4,7-10H2,1H3;1H.
What are the key properties of 1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride?
1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride has a molecular weight of 320.84 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride is sourced from PubChem (CID 120999396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).