4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane

C17H18ClNO2S2 — CID 73169049

IUPAC4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
SMILESO=S(=O)(c1cccc(Cl)c1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C17H18ClNO2S2/c18-15-7-4-8-16(13-15)23(20,21)19-10-9-17(22-12-11-19)14-5-2-1-3-6-14/h1-8,13,17H,9-12H2
InChIKeySAXFWVLXONZGFG-UHFFFAOYSA-N
MW367.92 g/mol
LogP4.21
Rot. Bonds3

About 4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane

4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane (PubChem CID 73169049) has the molecular formula C17H18ClNO2S2 and a molecular weight of 367.92 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
PubChem CID73169049
Molecular FormulaC17H18ClNO2S2
Molecular Weight367.92 g/mol
Exact Mass367.05
IUPAC Name4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
SMILESO=S(=O)(c1cccc(Cl)c1)N1CCSC(c2ccccc2)CC1
InChIInChI=1S/C17H18ClNO2S2/c18-15-7-4-8-16(13-15)23(20,21)19-10-9-17(22-12-11-19)14-5-2-1-3-6-14/h1-8,13,17H,9-12H2
InChIKeySAXFWVLXONZGFG-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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Related Compounds

4-(4-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629597
4-(2,5-dichlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629650
(7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane
CID 124670839
4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane
CID 90629912
1-(3-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 23607548
5-[[(7R)-7-phenyl-1,4-thiazepan-4-yl]sulfonyl]-3H-1,3-benzoxazol-2-one
CID 99884237
4-(4-ethoxy-3-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 90629655
1-(3-chlorophenyl)sulfonyl-4-phenylpiperazine
CID 2481211
4-ethylsulfonyl-7-phenyl-1,4-thiazepane
CID 90629593
1-(3-chlorophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959058
1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone
CID 90629946
4-(benzenesulfonyl)-7-thiophen-2-yl-1,4-thiazepane
CID 90633023

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane?
The IUPAC name of 4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane (CID 73169049) is 4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane.
What is the SMILES notation for 4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane?
The canonical SMILES for 4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane is O=S(=O)(c1cccc(Cl)c1)N1CCSC(c2ccccc2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane?
The InChIKey is SAXFWVLXONZGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2S2/c18-15-7-4-8-16(13-15)23(20,21)19-10-9-17(22-12-11-19)14-5-2-1-3-6-14/h1-8,13,17H,9-12H2.
What are the key properties of 4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane?
4-(3-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-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane is sourced from PubChem (CID 73169049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).