1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane

C18H22N2O3S — CID 119963151

IUPAC1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane
SMILESCc1cccc(Oc2ccc(S(=O)(=O)N3CCCNCC3)cc2)c1
InChIInChI=1S/C18H22N2O3S/c1-15-4-2-5-17(14-15)23-16-6-8-18(9-7-16)24(21,22)20-12-3-10-19-11-13-20/h2,4-9,14,19H,3,10-13H2,1H3
InChIKeyWIAOPFKTAXFFRI-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.77
Rot. Bonds4

About 1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane

1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane (PubChem CID 119963151) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane
PubChem CID119963151
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane
SMILESCc1cccc(Oc2ccc(S(=O)(=O)N3CCCNCC3)cc2)c1
InChIInChI=1S/C18H22N2O3S/c1-15-4-2-5-17(14-15)23-16-6-8-18(9-7-16)24(21,22)20-12-3-10-19-11-13-20/h2,4-9,14,19H,3,10-13H2,1H3
InChIKeyWIAOPFKTAXFFRI-UHFFFAOYSA-N
XLogP2.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 119963371
N-methyl-1-[4-(3-methylphenoxy)phenyl]sulfonylpiperidin-4-amine
CID 119979765
1-[4-(4-ethoxyphenoxy)phenyl]sulfonylpiperazine
CID 4738891
4-(4-methoxypiperidin-1-yl)-1-[4-(3-methylphenoxy)phenyl]sulfonylpiperidine
CID 90616697
1-(3-ethoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 120999396
1-(4-phenoxyphenyl)sulfonylpiperidine
CID 779936
3,11-bis-(4-methylphenyl)sulfonyl-3,7,11-triazabicyclo[11.3.1]heptadeca-1(17),13,15-triene
CID 11800633
1-(4-phenylphenyl)sulfonyl-1,4-diazepane
CID 119963549
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
1-(4-pentoxyphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963409
1-[4-(3-methylphenoxy)phenyl]sulfonyl-3-(2-methylpropylsulfonyl)azetidine
CID 90594410
N-methyl-1-[1-[4-(3-methylphenoxy)phenyl]sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119977458

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane?
The IUPAC name of 1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane (CID 119963151) is 1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane?
The canonical SMILES for 1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane is Cc1cccc(Oc2ccc(S(=O)(=O)N3CCCNCC3)cc2)c1.
What is the InChIKey of 1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane?
The InChIKey is WIAOPFKTAXFFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-15-4-2-5-17(14-15)23-16-6-8-18(9-7-16)24(21,22)20-12-3-10-19-11-13-20/h2,4-9,14,19H,3,10-13H2,1H3.
What are the key properties of 1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane?
1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane has a molecular weight of 346.45 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methylphenoxy)phenyl]sulfonyl-1,4-diazepane is sourced from PubChem (CID 119963151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).