1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride

C18H23ClN2O4S — CID 119963371

IUPAC1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)N3CCCNCC3)cc2)cc1.Cl
InChIInChI=1S/C18H22N2O4S.ClH/c1-23-15-3-5-16(6-4-15)24-17-7-9-18(10-8-17)25(21,22)20-13-2-11-19-12-14-20;/h3-10,19H,2,11-14H2,1H3;1H
InChIKeyUGABNVRWDPOJFW-UHFFFAOYSA-N
MW398.91 g/mol
LogP2.89
Rot. Bonds5

About 1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride

1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride (PubChem CID 119963371) has the molecular formula C18H23ClN2O4S and a molecular weight of 398.91 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride.

Molecular Properties

Compound Name1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
PubChem CID119963371
Molecular FormulaC18H23ClN2O4S
Molecular Weight398.91 g/mol
Exact Mass398.11
IUPAC Name1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)N3CCCNCC3)cc2)cc1.Cl
InChIInChI=1S/C18H22N2O4S.ClH/c1-23-15-3-5-16(6-4-15)24-17-7-9-18(10-8-17)25(21,22)20-13-2-11-19-12-14-20;/h3-10,19H,2,11-14H2,1H3;1H
InChIKeyUGABNVRWDPOJFW-UHFFFAOYSA-N
XLogP2.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane
CID 119963151
1-[4-(4-ethoxyphenoxy)phenyl]sulfonylpiperazine
CID 4738891
1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963409
1-[4-(2-ethoxyethoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 119963555
1-(4-methoxyphenyl)sulfonyl-3-methyl-1,4-diazepane
CID 82249735
1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride
CID 120999364
1-(4-phenylphenyl)sulfonyl-1,4-diazepane
CID 119963549
1-(4-methoxyphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119982135
1-(4-methoxyphenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 1168311
1-(4-methoxyphenyl)sulfonyl-4-(3-piperidin-4-ylpropyl)piperidine
CID 142200893
1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane
CID 120707034
1-(4-phenoxyphenyl)sulfonylpiperidine
CID 779936

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride?
The IUPAC name of 1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride (CID 119963371) is 1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride.
What is the SMILES notation for 1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride?
The canonical SMILES for 1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride is COc1ccc(Oc2ccc(S(=O)(=O)N3CCCNCC3)cc2)cc1.Cl.
What is the InChIKey of 1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride?
The InChIKey is UGABNVRWDPOJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S.ClH/c1-23-15-3-5-16(6-4-15)24-17-7-9-18(10-8-17)25(21,22)20-13-2-11-19-12-14-20;/h3-10,19H,2,11-14H2,1H3;1H.
What are the key properties of 1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride?
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride has a molecular weight of 398.91 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride is sourced from PubChem (CID 119963371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).