1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone

C19H20ClNO3S2 — CID 90629946

IUPAC1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCSC(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C19H20ClNO3S2/c1-14(22)15-5-4-6-16(13-15)26(23,24)21-10-9-19(25-12-11-21)17-7-2-3-8-18(17)20/h2-8,13,19H,9-12H2,1H3
InChIKeyGGGFSSDINMNJCL-UHFFFAOYSA-N
MW409.96 g/mol
LogP4.41
Rot. Bonds4

About 1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone

1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone (PubChem CID 90629946) has the molecular formula C19H20ClNO3S2 and a molecular weight of 409.96 g/mol. Its IUPAC name is 1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone
PubChem CID90629946
Molecular FormulaC19H20ClNO3S2
Molecular Weight409.96 g/mol
Exact Mass409.06
IUPAC Name1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1cccc(S(=O)(=O)N2CCSC(c3ccccc3Cl)CC2)c1
InChIInChI=1S/C19H20ClNO3S2/c1-14(22)15-5-4-6-16(13-15)26(23,24)21-10-9-19(25-12-11-21)17-7-2-3-8-18(17)20/h2-8,13,19H,9-12H2,1H3
InChIKeyGGGFSSDINMNJCL-UHFFFAOYSA-N
XLogP4.41
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane
CID 90629912
1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462
7-(2-chlorophenyl)-4-(2,5-dimethylphenyl)sulfonyl-1,4-thiazepane
CID 90629925
4-(3-chlorophenyl)sulfonyl-7-phenyl-1,4-thiazepane
CID 73169049
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 99878500
1-(3-acetylphenyl)sulfonyl-N-(3-chloro-2-methylphenyl)piperidine-4-carboxamide
CID 26115202
1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 62067980
7-(2-chlorophenyl)-4-(1,3,5-trimethylpyrazol-4-yl)sulfonyl-1,4-thiazepane
CID 90629980
1-(3-acetylphenyl)sulfonyl-N-benzhydrylpiperidine-4-carboxamide
CID 26735300
1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 103896772
1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 97354833
1-[3-[4-(1,3,4-thiadiazol-2-yloxy)piperidin-1-yl]sulfonylphenyl]ethanone
CID 131702421

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone (CID 90629946) is 1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone is CC(=O)c1cccc(S(=O)(=O)N2CCSC(c3ccccc3Cl)CC2)c1.
What is the InChIKey of 1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone?
The InChIKey is GGGFSSDINMNJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO3S2/c1-14(22)15-5-4-6-16(13-15)26(23,24)21-10-9-19(25-12-11-21)17-7-2-3-8-18(17)20/h2-8,13,19H,9-12H2,1H3.
What are the key properties of 1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone?
1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone has a molecular weight of 409.96 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 1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone is sourced from PubChem (CID 90629946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).