4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane

C17H26N2O3S2 — CID 90568656

IUPAC4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
SMILESCOc1cccc(S(=O)(=O)N2CCCSCC2CN2CCCC2)c1
InChIInChI=1S/C17H26N2O3S2/c1-22-16-6-4-7-17(12-16)24(20,21)19-10-5-11-23-14-15(19)13-18-8-2-3-9-18/h4,6-7,12,15H,2-3,5,8-11,13-14H2,1H3
InChIKeyANARCBZRDFTJBN-UHFFFAOYSA-N
MW370.54 g/mol
LogP2.29
Rot. Bonds5

About 4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane

4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane (PubChem CID 90568656) has the molecular formula C17H26N2O3S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane.

Molecular Properties

Compound Name4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
PubChem CID90568656
Molecular FormulaC17H26N2O3S2
Molecular Weight370.54 g/mol
Exact Mass370.14
IUPAC Name4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
SMILESCOc1cccc(S(=O)(=O)N2CCCSCC2CN2CCCC2)c1
InChIInChI=1S/C17H26N2O3S2/c1-22-16-6-4-7-17(12-16)24(20,21)19-10-5-11-23-14-15(19)13-18-8-2-3-9-18/h4,6-7,12,15H,2-3,5,8-11,13-14H2,1H3
InChIKeyANARCBZRDFTJBN-UHFFFAOYSA-N
XLogP2.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
2-[4-(3-methoxyphenyl)sulfonylthiomorpholin-3-yl]acetic acid
CID 81264881
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
1-[2-[(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-2-yl]ethyl]-4-methylpiperidine
CID 10499156
4-[1-(3-methoxyphenyl)sulfonylpiperidin-2-yl]butanoic acid
CID 139020353
4-methylsulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 71801837
(2R)-1-(3-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 2215363
4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 71801925
4-(5-bromothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569072
4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 90569386

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane?
The IUPAC name of 4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane (CID 90568656) is 4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane.
What is the SMILES notation for 4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane?
The canonical SMILES for 4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane is COc1cccc(S(=O)(=O)N2CCCSCC2CN2CCCC2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane?
The InChIKey is ANARCBZRDFTJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S2/c1-22-16-6-4-7-17(12-16)24(20,21)19-10-5-11-23-14-15(19)13-18-8-2-3-9-18/h4,6-7,12,15H,2-3,5,8-11,13-14H2,1H3.
What are the key properties of 4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane?
4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane has a molecular weight of 370.54 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane is sourced from PubChem (CID 90568656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).