4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane

C17H18ClNO2S2 — CID 90629597

IUPAC4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C17H18ClNO2S2/c18-15-6-8-16(9-7-15)23(20,21)19-11-10-17(22-13-12-19)14-4-2-1-3-5-14/h1-9,17H,10-13H2
InChIKeyVBHVCGSEFGIXOR-UHFFFAOYSA-N
MW367.92 g/mol
LogP4.21
Rot. Bonds3

About 4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane

4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane (PubChem CID 90629597) has the molecular formula C17H18ClNO2S2 and a molecular weight of 367.92 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
PubChem CID90629597
Molecular FormulaC17H18ClNO2S2
Molecular Weight367.92 g/mol
Exact Mass367.05
IUPAC Name4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
SMILESO=S(=O)(c1ccc(Cl)cc1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C17H18ClNO2S2/c18-15-6-8-16(9-7-15)23(20,21)19-11-10-17(22-13-12-19)14-4-2-1-3-5-14/h1-9,17H,10-13H2
InChIKeyVBHVCGSEFGIXOR-UHFFFAOYSA-N
XLogP4.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.92
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane (CID 90629597) is 4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane is O=S(=O)(c1ccc(Cl)cc1)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane?
The InChIKey is VBHVCGSEFGIXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2S2/c18-15-6-8-16(9-7-15)23(20,21)19-11-10-17(22-13-12-19)14-4-2-1-3-5-14/h1-9,17H,10-13H2.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane?
4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane has a molecular weight of 367.92 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane is sourced from PubChem (CID 90629597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).