(5-amino-2-methylphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone;hydrochloride

C13H19ClN2O3S — CID 120632356

IUPAC(5-amino-2-methylphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone;hydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCCS(=O)(=O)CC1.Cl
InChIInChI=1S/C13H18N2O3S.ClH/c1-10-3-4-11(14)9-12(10)13(16)15-5-2-7-19(17,18)8-6-15;/h3-4,9H,2,5-8,14H2,1H3;1H
InChIKeyVBAOWAIPYLVDEN-UHFFFAOYSA-N
MW318.83 g/mol
LogP1.26
Rot. Bonds1

About (5-amino-2-methylphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone;hydrochloride

(5-amino-2-methylphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone;hydrochloride (PubChem CID 120632356) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone;hydrochloride
PubChem CID120632356
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name(5-amino-2-methylphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone;hydrochloride
SMILESCc1ccc(N)cc1C(=O)N1CCCS(=O)(=O)CC1.Cl
InChIInChI=1S/C13H18N2O3S.ClH/c1-10-3-4-11(14)9-12(10)13(16)15-5-2-7-19(17,18)8-6-15;/h3-4,9H,2,5-8,14H2,1H3;1H
InChIKeyVBAOWAIPYLVDEN-UHFFFAOYSA-N
XLogP1.26
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(5-amino-2-chlorophenyl)-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 43581076
(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride
CID 120626598
[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 120622945
(5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120641373
(4-amino-2-methylphenyl)-(azetidin-1-yl)methanone
CID 130546505
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642
2-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 120640613
(5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210135
(5-amino-2-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504921
(5-amino-2-methylphenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61292135
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
CID 120625090
(5-amino-2-methylphenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 63156762

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone;hydrochloride?
The IUPAC name of (5-amino-2-methylphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone;hydrochloride (CID 120632356) is (5-amino-2-methylphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone;hydrochloride.
What is the SMILES notation for (5-amino-2-methylphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone;hydrochloride?
The canonical SMILES for (5-amino-2-methylphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone;hydrochloride is Cc1ccc(N)cc1C(=O)N1CCCS(=O)(=O)CC1.Cl.
What is the InChIKey of (5-amino-2-methylphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone;hydrochloride?
The InChIKey is VBAOWAIPYLVDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S.ClH/c1-10-3-4-11(14)9-12(10)13(16)15-5-2-7-19(17,18)8-6-15;/h3-4,9H,2,5-8,14H2,1H3;1H.
What are the key properties of (5-amino-2-methylphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone;hydrochloride?
(5-amino-2-methylphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone;hydrochloride has a molecular weight of 318.83 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-(1,1-dioxo-1,4-thiazepan-4-yl)methanone;hydrochloride is sourced from PubChem (CID 120632356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).