methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate

C17H19NO4S3 — CID 90633090

IUPACmethyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCSC(c3cccs3)CC2)cc1
InChIInChI=1S/C17H19NO4S3/c1-22-17(19)13-4-6-14(7-5-13)25(20,21)18-9-8-16(24-12-10-18)15-3-2-11-23-15/h2-7,11,16H,8-10,12H2,1H3
InChIKeyUEXIBUOGHZIMQM-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.40
Rot. Bonds4

About methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate

methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate (PubChem CID 90633090) has the molecular formula C17H19NO4S3 and a molecular weight of 397.54 g/mol. Its IUPAC name is methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate
PubChem CID90633090
Molecular FormulaC17H19NO4S3
Molecular Weight397.54 g/mol
Exact Mass397.05
IUPAC Namemethyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCSC(c3cccs3)CC2)cc1
InChIInChI=1S/C17H19NO4S3/c1-22-17(19)13-4-6-14(7-5-13)25(20,21)18-9-8-16(24-12-10-18)15-3-2-11-23-15/h2-7,11,16H,8-10,12H2,1H3
InChIKeyUEXIBUOGHZIMQM-UHFFFAOYSA-N
XLogP3.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633023
methyl 4-[[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]sulfonyl]benzoate
CID 90630467
4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzonitrile
CID 90633110
4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633082
methyl N-[4-(4-thiophen-2-ylpiperidin-1-yl)sulfonylphenyl]carbamate
CID 71807064
4-(2,5-dimethoxyphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633037
methyl 4-piperidin-1-ylsulfonylbenzoate
CID 1428549
methyl 4-(3,4-dihydroxypyrrolidin-1-yl)sulfonylbenzoate
CID 106672231
4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633068
methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate
CID 119974740
methyl 3-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]thiophene-2-carboxylate
CID 99884215
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633133

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate?
The IUPAC name of methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate (CID 90633090) is methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate.
What is the SMILES notation for methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate?
The canonical SMILES for methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N2CCSC(c3cccs3)CC2)cc1.
What is the InChIKey of methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate?
The InChIKey is UEXIBUOGHZIMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S3/c1-22-17(19)13-4-6-14(7-5-13)25(20,21)18-9-8-16(24-12-10-18)15-3-2-11-23-15/h2-7,11,16H,8-10,12H2,1H3.
What are the key properties of methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate?
methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate has a molecular weight of 397.54 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate is sourced from PubChem (CID 90633090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).