[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

C18H25ClN2O3S2 — CID 99878500

IUPAC[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCS[C@@H](c3ccccc3Cl)CC2)CC1
InChIInChI=1S/C18H25ClN2O3S2/c1-26(23,24)21-10-6-14(7-11-21)18(22)20-9-8-17(25-13-12-20)15-4-2-3-5-16(15)19/h2-5,14,17H,6-13H2,1H3/t17-/m1/s1
InChIKeyAUMDCDSCYFOEEI-QGZVFWFLSA-N
MW417.00 g/mol
LogP3.02
Rot. Bonds3

About [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone

[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (PubChem CID 99878500) has the molecular formula C18H25ClN2O3S2 and a molecular weight of 417.00 g/mol. Its IUPAC name is [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
PubChem CID99878500
Molecular FormulaC18H25ClN2O3S2
Molecular Weight417.00 g/mol
Exact Mass416.10
IUPAC Name[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
SMILESCS(=O)(=O)N1CCC(C(=O)N2CCS[C@@H](c3ccccc3Cl)CC2)CC1
InChIInChI=1S/C18H25ClN2O3S2/c1-26(23,24)21-10-6-14(7-11-21)18(22)20-9-8-17(25-13-12-20)15-4-2-3-5-16(15)19/h2-5,14,17H,6-13H2,1H3/t17-/m1/s1
InChIKeyAUMDCDSCYFOEEI-QGZVFWFLSA-N
XLogP3.02
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.00
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[7-(furan-2-yl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 90632221
4-(benzenesulfonyl)-7-(2-chlorophenyl)-1,4-thiazepane
CID 90629912
1-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-2-propylpentan-1-one
CID 121163519
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
1-adamantyl-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 73169060
(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 121163532
[4-(benzenesulfonyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 26020158
1-[3-[[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]sulfonyl]phenyl]ethanone
CID 90629946
[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 46585046
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(2,4-dichlorophenyl)methanone
CID 121163534
7-(2-chlorophenyl)-N-cyclohexyl-1,4-thiazepane-4-carboxamide
CID 90629870
[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(3,5-dimethoxyphenyl)methanone
CID 90629736

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The IUPAC name of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone (CID 99878500) is [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone.
What is the SMILES notation for [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The canonical SMILES for [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is CS(=O)(=O)N1CCC(C(=O)N2CCS[C@@H](c3ccccc3Cl)CC2)CC1.
What is the InChIKey of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
The InChIKey is AUMDCDSCYFOEEI-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H25ClN2O3S2/c1-26(23,24)21-10-6-14(7-11-21)18(22)20-9-8-17(25-13-12-20)15-4-2-3-5-16(15)19/h2-5,14,17H,6-13H2,1H3/t17-/m1/s1.
What are the key properties of [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone?
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone has a molecular weight of 417.00 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(1-methylsulfonylpiperidin-4-yl)methanone is sourced from PubChem (CID 99878500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).