1-(4-phenylphenyl)sulfonyl-1,4-diazepane

C17H20N2O2S — CID 119963549

IUPAC1-(4-phenylphenyl)sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCCNCC1
InChIInChI=1S/C17H20N2O2S/c20-22(21,19-13-4-11-18-12-14-19)17-9-7-16(8-10-17)15-5-2-1-3-6-15/h1-3,5-10,18H,4,11-14H2
InChIKeyMATIZRYLUFMJTK-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.34
Rot. Bonds3

About 1-(4-phenylphenyl)sulfonyl-1,4-diazepane

1-(4-phenylphenyl)sulfonyl-1,4-diazepane (PubChem CID 119963549) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-(4-phenylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(4-phenylphenyl)sulfonyl-1,4-diazepane
PubChem CID119963549
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-(4-phenylphenyl)sulfonyl-1,4-diazepane
SMILESO=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCCNCC1
InChIInChI=1S/C17H20N2O2S/c20-22(21,19-13-4-11-18-12-14-19)17-9-7-16(8-10-17)15-5-2-1-3-6-15/h1-3,5-10,18H,4,11-14H2
InChIKeyMATIZRYLUFMJTK-UHFFFAOYSA-N
XLogP2.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-phenylphenyl)sulfonyl-1,4-diazepane
CID 120999353
3-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]propanoic acid
CID 61405423
2-phenyl-5-piperazin-1-ylsulfonylpyrimidine
CID 126766963
3-(1,4-diazepan-1-ylsulfonyl)benzoic acid
CID 61405195
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 172867320
4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
CID 10839404
2-(4-piperazin-1-ylsulfonylphenyl)isoindole-1,3-dione
CID 2060118
1-(4-methylphenyl)sulfonyl-5-methylsulfonyl-1,5,9,13-tetrazacyclohexadecane
CID 142646284
8-(benzenesulfonyl)-1,4,8-triazacycloundecan-5-one;hydrochloride
CID 146064783
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-1,4-diazepane;hydrochloride
CID 119963371
1-[4-(1,4-diazepan-1-ylsulfonyl)phenyl]-N,N-dimethylmethanamine;hydrochloride
CID 120999364
1-(1-phenylpyrazol-4-yl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963609

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(4-phenylphenyl)sulfonyl-1,4-diazepane (CID 119963549) is 1-(4-phenylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(4-phenylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(4-phenylphenyl)sulfonyl-1,4-diazepane is O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CCCNCC1.
What is the InChIKey of 1-(4-phenylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is MATIZRYLUFMJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c20-22(21,19-13-4-11-18-12-14-19)17-9-7-16(8-10-17)15-5-2-1-3-6-15/h1-3,5-10,18H,4,11-14H2.
What are the key properties of 1-(4-phenylphenyl)sulfonyl-1,4-diazepane?
1-(4-phenylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 316.43 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 119963549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).