4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane

C16H18ClNO2S3 — CID 90633092

IUPAC4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C16H18ClNO2S3/c17-14-5-3-13(4-6-14)12-23(19,20)18-8-7-16(22-11-9-18)15-2-1-10-21-15/h1-6,10,16H,7-9,11-12H2
InChIKeyKNDYJXBRJDMWKW-UHFFFAOYSA-N
MW387.98 g/mol
LogP4.41
Rot. Bonds4

About 4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane

4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane (PubChem CID 90633092) has the molecular formula C16H18ClNO2S3 and a molecular weight of 387.98 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane
PubChem CID90633092
Molecular FormulaC16H18ClNO2S3
Molecular Weight387.98 g/mol
Exact Mass387.02
IUPAC Name4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane
SMILESO=S(=O)(Cc1ccc(Cl)cc1)N1CCSC(c2cccs2)CC1
InChIInChI=1S/C16H18ClNO2S3/c17-14-5-3-13(4-6-14)12-23(19,20)18-8-7-16(22-11-9-18)15-2-1-10-21-15/h1-6,10,16H,7-9,11-12H2
InChIKeyKNDYJXBRJDMWKW-UHFFFAOYSA-N
XLogP4.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.98
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7R)-4-[(4-chlorophenyl)methylsulfonyl]-7-(2-fluorophenyl)-1,4-thiazepane
CID 124670926
4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633023
4-(3-chloro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633068
7-(2-fluorophenyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]-1,4-thiazepane
CID 90630482
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
4-(1H-imidazol-5-ylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633102
4-(4-fluoro-2-methylphenyl)sulfonyl-7-thiophen-2-yl-1,4-thiazepane
CID 90633133
7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane
CID 90630971
methyl 4-[(7-thiophen-2-yl-1,4-thiazepan-4-yl)sulfonyl]benzoate
CID 90633090
4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629597
4-ethylsulfonyl-7-phenyl-1,4-thiazepane
CID 90629593

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane?
The IUPAC name of 4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane (CID 90633092) is 4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane.
What is the SMILES notation for 4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane?
The canonical SMILES for 4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane is O=S(=O)(Cc1ccc(Cl)cc1)N1CCSC(c2cccs2)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane?
The InChIKey is KNDYJXBRJDMWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S3/c17-14-5-3-13(4-6-14)12-23(19,20)18-8-7-16(22-11-9-18)15-2-1-10-21-15/h1-6,10,16H,7-9,11-12H2.
What are the key properties of 4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane?
4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane has a molecular weight of 387.98 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methylsulfonyl]-7-thiophen-2-yl-1,4-thiazepane is sourced from PubChem (CID 90633092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).