4-[[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine

C14H21ClN2O3S3 — CID 71801917

IUPAC4-[[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C14H21ClN2O3S3/c15-13-2-3-14(22-13)23(18,19)17-4-1-9-21-11-12(17)10-16-5-7-20-8-6-16/h2-3,12H,1,4-11H2
InChIKeyQHWHOJRHZNAXKY-UHFFFAOYSA-N
MW396.99 g/mol
LogP2.23
Rot. Bonds4

About 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine

4-[[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine (PubChem CID 71801917) has the molecular formula C14H21ClN2O3S3 and a molecular weight of 396.99 g/mol. Its IUPAC name is 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
PubChem CID71801917
Molecular FormulaC14H21ClN2O3S3
Molecular Weight396.99 g/mol
Exact Mass396.04
IUPAC Name4-[[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
SMILESO=S(=O)(c1ccc(Cl)s1)N1CCCSCC1CN1CCOCC1
InChIInChI=1S/C14H21ClN2O3S3/c15-13-2-3-14(22-13)23(18,19)17-4-1-9-21-11-12(17)10-16-5-7-20-8-6-16/h2-3,12H,1,4-11H2
InChIKeyQHWHOJRHZNAXKY-UHFFFAOYSA-N
XLogP2.23
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.99
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
The IUPAC name of 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine (CID 71801917) is 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine is O=S(=O)(c1ccc(Cl)s1)N1CCCSCC1CN1CCOCC1.
What is the InChIKey of 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
The InChIKey is QHWHOJRHZNAXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O3S3/c15-13-2-3-14(22-13)23(18,19)17-4-1-9-21-11-12(17)10-16-5-7-20-8-6-16/h2-3,12H,1,4-11H2.
What are the key properties of 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
4-[[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine has a molecular weight of 396.99 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine is sourced from PubChem (CID 71801917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).