2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide

C18H19N3O3S — CID 9325508

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H19N3O3S/c1-13-7-9-14(10-8-13)11-19-17(22)12-21(2)18-15-5-3-4-6-16(15)25(23,24)20-18/h3-10H,11-12H2,1-2H3,(H,19,22)
InChIKeyNERPKHGQQIEKCM-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.69
Rot. Bonds4

About 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 9325508) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID9325508
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C18H19N3O3S/c1-13-7-9-14(10-8-13)11-19-17(22)12-21(2)18-15-5-3-4-6-16(15)25(23,24)20-18/h3-10H,11-12H2,1-2H3,(H,19,22)
InChIKeyNERPKHGQQIEKCM-UHFFFAOYSA-N
XLogP1.69
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Isobutyryl-1-piperazinyl)-1,2-benzisothiazole 1,1-dioxide
CID 685567
N-[[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]methyl]-N-methyl-2-[2-[methyl-[2-(trifluoromethyl)phenyl]sulfonylamino]ethoxy]acetamide
CID 57342845
1-[4-(1,1-Dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]butan-1-one
CID 742754
2-[benzenesulfonyl(benzyl)amino]-N-methylacetamide
CID 795181
2-[benzenesulfonyl-(phenylmethyl)amino]-N-ethylacetamide
CID 2252415
N1-benzyl-N2-((1-((2,5-dimethylphenyl)sulfonyl)pyrrolidin-2-yl)methyl)oxalamide
CID 16829994
2-[[(4-fluorophenyl)sulfonyl](methyl)amino]-N-(4-methylbenzyl)acetamide
CID 1210701
N-Allyl-2-(benzenesulfonyl-benzyl-amino)-acetamide
CID 1720023
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide
CID 135512265
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 8195490
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 135585128
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-(3-ethylphenyl)acetamide
CID 9516249

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide (CID 9325508) is 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CN(C)C2=NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is NERPKHGQQIEKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-13-7-9-14(10-8-13)11-19-17(22)12-21(2)18-15-5-3-4-6-16(15)25(23,24)20-18/h3-10H,11-12H2,1-2H3,(H,19,22).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 357.44 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylamino]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 9325508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).