3-(4-methylsulfonylphenyl)-1,4-thiazepane 1,1-dioxide

C12H17NO4S2 — CID 66217064

IUPAC3-(4-methylsulfonylphenyl)-1,4-thiazepane 1,1-dioxide
SMILESCS(=O)(=O)c1ccc(C2CS(=O)(=O)CCCN2)cc1
InChIInChI=1S/C12H17NO4S2/c1-18(14,15)11-5-3-10(4-6-11)12-9-19(16,17)8-2-7-13-12/h3-6,12-13H,2,7-9H2,1H3
InChIKeyDQMQKLANMSGMQM-UHFFFAOYSA-N
MW303.41 g/mol
LogP0.54
Rot. Bonds2

About 3-(4-methylsulfonylphenyl)-1,4-thiazepane 1,1-dioxide

3-(4-methylsulfonylphenyl)-1,4-thiazepane 1,1-dioxide (PubChem CID 66217064) has the molecular formula C12H17NO4S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-1,4-thiazepane 1,1-dioxide
PubChem CID66217064
Molecular FormulaC12H17NO4S2
Molecular Weight303.41 g/mol
Exact Mass303.06
IUPAC Name3-(4-methylsulfonylphenyl)-1,4-thiazepane 1,1-dioxide
SMILESCS(=O)(=O)c1ccc(C2CS(=O)(=O)CCCN2)cc1
InChIInChI=1S/C12H17NO4S2/c1-18(14,15)11-5-3-10(4-6-11)12-9-19(16,17)8-2-7-13-12/h3-6,12-13H,2,7-9H2,1H3
InChIKeyDQMQKLANMSGMQM-UHFFFAOYSA-N
XLogP0.54
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-bromophenyl)-1,4-thiazepane 1,1-dioxide
CID 66220513
(2R)-2-(4-methylsulfonylphenyl)piperidine;hydrochloride
CID 171195302
(3S)-3-(4-methylsulfonylphenyl)morpholine;hydrochloride
CID 171192994
3-(2-methoxyphenyl)-1,4-thiazepane 1,1-dioxide
CID 66217554
N-(4-methylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 24693954
(2R)-2-(3-methylsulfonylphenyl)pyrrolidine;hydrochloride
CID 162344454
2-(3-methylsulfonylphenyl)azepane
CID 62544544
2-(2-chloro-5-methylsulfonylphenyl)pyrrolidine
CID 117403692
2-(4-methylsulfonylphenyl)-4-pyrrolidin-2-ylpyridine;hydrochloride
CID 171687259
(4R)-4-(4-methylsulfonylphenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171184265
2-(1,1-dioxo-1,4-thiazinan-3-yl)phenol
CID 105484645
1-imino-3-phenyl-1,4-thiazinane 1-oxide;dihydrochloride
CID 154878891

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 3-(4-methylsulfonylphenyl)-1,4-thiazepane 1,1-dioxide (CID 66217064) is 3-(4-methylsulfonylphenyl)-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-1,4-thiazepane 1,1-dioxide is CS(=O)(=O)c1ccc(C2CS(=O)(=O)CCCN2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-1,4-thiazepane 1,1-dioxide?
The InChIKey is DQMQKLANMSGMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S2/c1-18(14,15)11-5-3-10(4-6-11)12-9-19(16,17)8-2-7-13-12/h3-6,12-13H,2,7-9H2,1H3.
What are the key properties of 3-(4-methylsulfonylphenyl)-1,4-thiazepane 1,1-dioxide?
3-(4-methylsulfonylphenyl)-1,4-thiazepane 1,1-dioxide has a molecular weight of 303.41 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 66217064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).