4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane

C13H26N2O2S2 — CID 90568667

IUPAC4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
SMILESCC(C)S(=O)(=O)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C13H26N2O2S2/c1-12(2)19(16,17)15-8-5-9-18-11-13(15)10-14-6-3-4-7-14/h12-13H,3-11H2,1-2H3
InChIKeyKTJAWQQENDSLFB-UHFFFAOYSA-N
MW306.50 g/mol
LogP1.63
Rot. Bonds4

About 4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane

4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane (PubChem CID 90568667) has the molecular formula C13H26N2O2S2 and a molecular weight of 306.50 g/mol. Its IUPAC name is 4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
PubChem CID90568667
Molecular FormulaC13H26N2O2S2
Molecular Weight306.50 g/mol
Exact Mass306.14
IUPAC Name4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
SMILESCC(C)S(=O)(=O)N1CCCSCC1CN1CCCC1
InChIInChI=1S/C13H26N2O2S2/c1-12(2)19(16,17)15-8-5-9-18-11-13(15)10-14-6-3-4-7-14/h12-13H,3-11H2,1-2H3
InChIKeyKTJAWQQENDSLFB-UHFFFAOYSA-N
XLogP1.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.50
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 71801837
4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568674
4-(5-methylthiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569045
2-chloro-1-[3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]propan-1-one
CID 90568416
4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568656
4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569033
4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569072
4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569019
3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane
CID 90569060
4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 90569386
2-(3-chloropropyl)-1-propan-2-ylsulfonylpyrrolidine
CID 63400986
4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 71801925

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane?
The IUPAC name of 4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane (CID 90568667) is 4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane.
What is the SMILES notation for 4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane?
The canonical SMILES for 4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane is CC(C)S(=O)(=O)N1CCCSCC1CN1CCCC1.
What is the InChIKey of 4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane?
The InChIKey is KTJAWQQENDSLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S2/c1-12(2)19(16,17)15-8-5-9-18-11-13(15)10-14-6-3-4-7-14/h12-13H,3-11H2,1-2H3.
What are the key properties of 4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane?
4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane has a molecular weight of 306.50 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylsulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane is sourced from PubChem (CID 90568667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).