4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine

C16H23ClN2O3S2 — CID 97105402

IUPAC4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCCSC[C@H]1CN1CCOCC1
InChIInChI=1S/C16H23ClN2O3S2/c17-14-2-4-16(5-3-14)24(20,21)19-6-1-11-23-13-15(19)12-18-7-9-22-10-8-18/h2-5,15H,1,6-13H2/t15-/m1/s1
InChIKeyYPABNPDIKXHBIA-OAHLLOKOSA-N
MW390.96 g/mol
LogP2.17
Rot. Bonds4

About 4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine

4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine (PubChem CID 97105402) has the molecular formula C16H23ClN2O3S2 and a molecular weight of 390.96 g/mol. Its IUPAC name is 4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
PubChem CID97105402
Molecular FormulaC16H23ClN2O3S2
Molecular Weight390.96 g/mol
Exact Mass390.08
IUPAC Name4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCCSC[C@H]1CN1CCOCC1
InChIInChI=1S/C16H23ClN2O3S2/c17-14-2-4-16(5-3-14)24(20,21)19-6-1-11-23-13-15(19)12-18-7-9-22-10-8-18/h2-5,15H,1,6-13H2/t15-/m1/s1
InChIKeyYPABNPDIKXHBIA-OAHLLOKOSA-N
XLogP2.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(4-tert-butylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 90569386
4-[[4-(3,5-difluorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 71801925
4-(4-ethylphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568674
4-[[4-(2-methoxy-5-methylphenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine
CID 90569365
N-(4-chlorophenyl)-3-(morpholin-4-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90569312
[1-(4-chlorophenyl)cyclopentyl]-[(3R)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97105340
4-(5-chlorothiophen-2-yl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569033
4-(3,4-dimethoxyphenyl)sulfonyl-3-(piperidin-1-ylmethyl)-1,4-thiazepane
CID 90569019
4-(3-methoxyphenyl)sulfonyl-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepane
CID 90568656
3-(piperidin-1-ylmethyl)-4-[3-(trifluoromethyl)phenyl]sulfonyl-1,4-thiazepane
CID 90569060
(5-chlorothiophen-2-yl)-[(3S)-3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]methanone
CID 97041203
2-(chloromethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 63397694

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
The IUPAC name of 4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine (CID 97105402) is 4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
The canonical SMILES for 4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine is O=S(=O)(c1ccc(Cl)cc1)N1CCCSC[C@H]1CN1CCOCC1.
What is the InChIKey of 4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
The InChIKey is YPABNPDIKXHBIA-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23ClN2O3S2/c17-14-2-4-16(5-3-14)24(20,21)19-6-1-11-23-13-15(19)12-18-7-9-22-10-8-18/h2-5,15H,1,6-13H2/t15-/m1/s1.
What are the key properties of 4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine?
4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine has a molecular weight of 390.96 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-4-(4-chlorophenyl)sulfonyl-1,4-thiazepan-3-yl]methyl]morpholine is sourced from PubChem (CID 97105402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).