2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methoxypropyl)acetamide

C16H24ClN3O4S — CID 20952576

IUPAC2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCCN(Cc2ccccc2Cl)S1(=O)=O
InChIInChI=1S/C16H24ClN3O4S/c1-24-11-4-8-18-16(21)13-20-10-5-9-19(25(20,22)23)12-14-6-2-3-7-15(14)17/h2-3,6-7H,4-5,8-13H2,1H3,(H,18,21)
InChIKeyNUVBGTCFVUIVTH-UHFFFAOYSA-N
MW389.91 g/mol
LogP1.25
Rot. Bonds8

About 2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methoxypropyl)acetamide

2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methoxypropyl)acetamide (PubChem CID 20952576) has the molecular formula C16H24ClN3O4S and a molecular weight of 389.91 g/mol. Its IUPAC name is 2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methoxypropyl)acetamide
PubChem CID20952576
Molecular FormulaC16H24ClN3O4S
Molecular Weight389.91 g/mol
Exact Mass389.12
IUPAC Name2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN1CCCN(Cc2ccccc2Cl)S1(=O)=O
InChIInChI=1S/C16H24ClN3O4S/c1-24-11-4-8-18-16(21)13-20-10-5-9-19(25(20,22)23)12-14-6-2-3-7-15(14)17/h2-3,6-7H,4-5,8-13H2,1H3,(H,18,21)
InChIKeyNUVBGTCFVUIVTH-UHFFFAOYSA-N
XLogP1.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.91
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[6-[(3-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20953900
N-(3-acetylphenyl)-2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]acetamide
CID 20952585
2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(3,5-dimethoxyphenyl)acetamide
CID 46343856
2-(1,1-dioxothiazinan-2-yl)-N-(3-methoxypropyl)acetamide
CID 110687646
2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,5-dimethylphenyl)acetamide
CID 20921388
N-(5-chloro-2-methylphenyl)-2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetamide
CID 46343852
2-[5-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20921387
2-[6-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-phenylpropyl)acetamide
CID 20952468
4-(2-chlorophenyl)-N-(4-methoxybutyl)butanamide
CID 110610239
2-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(3-methoxypropyl)acetamide
CID 113162526
2-(6-benzyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 46279705
N-[(2-chlorophenyl)methyl]-4-(3-methoxypropyl)piperazine-1-carboxamide
CID 113105167

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methoxypropyl)acetamide (CID 20952576) is 2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN1CCCN(Cc2ccccc2Cl)S1(=O)=O.
What is the InChIKey of 2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methoxypropyl)acetamide?
The InChIKey is NUVBGTCFVUIVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O4S/c1-24-11-4-8-18-16(21)13-20-10-5-9-19(25(20,22)23)12-14-6-2-3-7-15(14)17/h2-3,6-7H,4-5,8-13H2,1H3,(H,18,21).
What are the key properties of 2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methoxypropyl)acetamide?
2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methoxypropyl)acetamide has a molecular weight of 389.91 g/mol, XLogP of 1.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-chlorophenyl)methyl]-1,1-dioxo-1,2,6-thiadiazinan-2-yl]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 20952576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).