[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone

C20H19ClN2O3S — CID 121192906

IUPAC[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone
SMILESO=C(c1c[nH]c2ccccc12)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C20H19ClN2O3S/c21-17-7-3-1-6-15(17)19-9-10-23(11-12-27(19,25)26)20(24)16-13-22-18-8-4-2-5-14(16)18/h1-8,13,19,22H,9-12H2
InChIKeyTWVUESDXOPEJOP-UHFFFAOYSA-N
MW402.90 g/mol
LogP3.82
Rot. Bonds2

About [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone

[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone (PubChem CID 121192906) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone.

Molecular Properties

Compound Name[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone
PubChem CID121192906
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone
SMILESO=C(c1c[nH]c2ccccc12)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1
InChIInChI=1S/C20H19ClN2O3S/c21-17-7-3-1-6-15(17)19-9-10-23(11-12-27(19,25)26)20(24)16-13-22-18-8-4-2-5-14(16)18/h1-8,13,19,22H,9-12H2
InChIKeyTWVUESDXOPEJOP-UHFFFAOYSA-N
XLogP3.82
TPSA70.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-phenylmethanone
CID 121192790
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-phenylphenyl)methanone
CID 121192839
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(2,6-difluorophenyl)methanone
CID 121021596
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)methanone
CID 121193066
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-thiophen-2-ylmethanone
CID 121192880
5-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]pyrrolidin-2-one
CID 121192722
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(3-methylphenyl)methanone
CID 121192791
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(4-methylthiophen-2-yl)methanone
CID 119104448
1-[7-(2-fluorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-(1H-indol-3-yl)ethanone
CID 121192259
[4-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 121192958
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(5-fluoro-3-pyridinyl)methanone
CID 119104461
1-[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-2-hydroxy-2-phenylethanone
CID 121192970

Frequently Asked Questions

What is the IUPAC name of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone?
The IUPAC name of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone (CID 121192906) is [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone.
What is the SMILES notation for [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone?
The canonical SMILES for [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone is O=C(c1c[nH]c2ccccc12)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1.
What is the InChIKey of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone?
The InChIKey is TWVUESDXOPEJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c21-17-7-3-1-6-15(17)19-9-10-23(11-12-27(19,25)26)20(24)16-13-22-18-8-4-2-5-14(16)18/h1-8,13,19,22H,9-12H2.
What are the key properties of [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone?
[7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone has a molecular weight of 402.90 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chlorophenyl)-1,1-dioxo-1,4-thiazepan-4-yl]-(1H-indol-3-yl)methanone is sourced from PubChem (CID 121192906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).