4-(2-phenylphenyl)sulfonyl-1,4-thiazepane

C17H19NO2S2 — CID 51116230

IUPAC4-(2-phenylphenyl)sulfonyl-1,4-thiazepane
SMILESO=S(=O)(c1ccccc1-c1ccccc1)N1CCCSCC1
InChIInChI=1S/C17H19NO2S2/c19-22(20,18-11-6-13-21-14-12-18)17-10-5-4-9-16(17)15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2
InChIKeyLUIVEODOASQLKS-UHFFFAOYSA-N
MW333.48 g/mol
LogP3.48
Rot. Bonds3

About 4-(2-phenylphenyl)sulfonyl-1,4-thiazepane

4-(2-phenylphenyl)sulfonyl-1,4-thiazepane (PubChem CID 51116230) has the molecular formula C17H19NO2S2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 4-(2-phenylphenyl)sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(2-phenylphenyl)sulfonyl-1,4-thiazepane
PubChem CID51116230
Molecular FormulaC17H19NO2S2
Molecular Weight333.48 g/mol
Exact Mass333.09
IUPAC Name4-(2-phenylphenyl)sulfonyl-1,4-thiazepane
SMILESO=S(=O)(c1ccccc1-c1ccccc1)N1CCCSCC1
InChIInChI=1S/C17H19NO2S2/c19-22(20,18-11-6-13-21-14-12-18)17-10-5-4-9-16(17)15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2
InChIKeyLUIVEODOASQLKS-UHFFFAOYSA-N
XLogP3.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-phenylphenyl)sulfonylpyrrolidine
CID 51112991
1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane
CID 166194214
1-ethyl-4-(2-phenylphenyl)sulfonyl-1,4-diazepane
CID 56541578
2-thiomorpholin-4-ylsulfonylaniline
CID 28786580
4-(2,4-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 86992431
[5-(1,4-thiazepan-4-ylsulfonyl)thiophen-2-yl]methanamine
CID 61423571
1-[1-(2-phenylphenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 119984251
4-(1,4-thiazepan-4-ylsulfonyl)aniline
CID 61418861
4-(1,4-thiazepan-4-ylsulfonyl)-1H-pyrazol-5-amine
CID 61419062
3-(cyclopropylmethyl)-1-(2-phenylphenyl)sulfonylazetidine
CID 166372762
5-methyl-4-(1,4-thiazepan-4-ylsulfonyl)furan-2-carboxylic acid
CID 62805219
3,4-difluoro-5-(1,4-thiazepan-4-ylsulfonyl)benzoic acid
CID 104654542

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylphenyl)sulfonyl-1,4-thiazepane?
The IUPAC name of 4-(2-phenylphenyl)sulfonyl-1,4-thiazepane (CID 51116230) is 4-(2-phenylphenyl)sulfonyl-1,4-thiazepane.
What is the SMILES notation for 4-(2-phenylphenyl)sulfonyl-1,4-thiazepane?
The canonical SMILES for 4-(2-phenylphenyl)sulfonyl-1,4-thiazepane is O=S(=O)(c1ccccc1-c1ccccc1)N1CCCSCC1.
What is the InChIKey of 4-(2-phenylphenyl)sulfonyl-1,4-thiazepane?
The InChIKey is LUIVEODOASQLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S2/c19-22(20,18-11-6-13-21-14-12-18)17-10-5-4-9-16(17)15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2.
What are the key properties of 4-(2-phenylphenyl)sulfonyl-1,4-thiazepane?
4-(2-phenylphenyl)sulfonyl-1,4-thiazepane has a molecular weight of 333.48 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylphenyl)sulfonyl-1,4-thiazepane is sourced from PubChem (CID 51116230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).