[5-chloro-2-(ethylamino)phenyl]-(1,1-dioxo-1,4-thiazepan-4-yl)methanone

C14H19ClN2O3S — CID 103529939

IUPAC[5-chloro-2-(ethylamino)phenyl]-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESCCNc1ccc(Cl)cc1C(=O)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C14H19ClN2O3S/c1-2-16-13-5-4-11(15)10-12(13)14(18)17-6-3-8-21(19,20)9-7-17/h4-5,10,16H,2-3,6-9H2,1H3
InChIKeyMNDNOUHAUWMHMA-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.03
Rot. Bonds3

About [5-chloro-2-(ethylamino)phenyl]-(1,1-dioxo-1,4-thiazepan-4-yl)methanone

[5-chloro-2-(ethylamino)phenyl]-(1,1-dioxo-1,4-thiazepan-4-yl)methanone (PubChem CID 103529939) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is [5-chloro-2-(ethylamino)phenyl]-(1,1-dioxo-1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[5-chloro-2-(ethylamino)phenyl]-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
PubChem CID103529939
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name[5-chloro-2-(ethylamino)phenyl]-(1,1-dioxo-1,4-thiazepan-4-yl)methanone
SMILESCCNc1ccc(Cl)cc1C(=O)N1CCCS(=O)(=O)CC1
InChIInChI=1S/C14H19ClN2O3S/c1-2-16-13-5-4-11(15)10-12(13)14(18)17-6-3-8-21(19,20)9-7-17/h4-5,10,16H,2-3,6-9H2,1H3
InChIKeyMNDNOUHAUWMHMA-UHFFFAOYSA-N
XLogP2.03
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-chloro-2-(ethylamino)phenyl]-piperidin-1-ylmethanone
CID 62165220
[5-chloro-2-(ethylamino)phenyl]-thiomorpholin-4-ylmethanone
CID 62165244
[5-chloro-2-(ethylamino)phenyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106741494
[5-chloro-2-(ethylamino)phenyl]-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103529941
azepan-1-yl-[2-(ethylamino)-5-methylphenyl]methanone
CID 55082793
azocan-1-yl-[5-chloro-2-(methylamino)phenyl]methanone
CID 62173337
[5-chloro-2-(ethylamino)phenyl]-(2-ethylmorpholin-4-yl)methanone
CID 62169229
azepan-1-yl-(5-chloro-2-hydrazinylphenyl)methanone
CID 62248828
[5-chloro-2-(propylamino)phenyl]-(4-methylpiperidin-1-yl)methanone
CID 62171256
[5-chloro-2-(ethylamino)phenyl]-(2-propylpiperidin-1-yl)methanone
CID 83045411
[5-chloro-2-(ethylamino)phenyl]-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 62178255
[2-(ethylamino)-5-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 62171436

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(ethylamino)phenyl]-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The IUPAC name of [5-chloro-2-(ethylamino)phenyl]-(1,1-dioxo-1,4-thiazepan-4-yl)methanone (CID 103529939) is [5-chloro-2-(ethylamino)phenyl]-(1,1-dioxo-1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [5-chloro-2-(ethylamino)phenyl]-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [5-chloro-2-(ethylamino)phenyl]-(1,1-dioxo-1,4-thiazepan-4-yl)methanone is CCNc1ccc(Cl)cc1C(=O)N1CCCS(=O)(=O)CC1.
What is the InChIKey of [5-chloro-2-(ethylamino)phenyl]-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
The InChIKey is MNDNOUHAUWMHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-2-16-13-5-4-11(15)10-12(13)14(18)17-6-3-8-21(19,20)9-7-17/h4-5,10,16H,2-3,6-9H2,1H3.
What are the key properties of [5-chloro-2-(ethylamino)phenyl]-(1,1-dioxo-1,4-thiazepan-4-yl)methanone?
[5-chloro-2-(ethylamino)phenyl]-(1,1-dioxo-1,4-thiazepan-4-yl)methanone has a molecular weight of 330.84 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(ethylamino)phenyl]-(1,1-dioxo-1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 103529939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).