2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate

C17H18NO4S- — CID 7317776

IUPAC2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(CN(CC(=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H19NO4S/c1-13-3-7-15(8-4-13)11-18(12-17(19)20)23(21,22)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3,(H,19,20)/p-1
InChIKeyOROVTOGCSHOTNV-UHFFFAOYSA-M
MW332.40 g/mol
LogP1.24
Rot. Bonds6

About 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate

2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate (PubChem CID 7317776) has the molecular formula C17H18NO4S- and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate
PubChem CID7317776
Molecular FormulaC17H18NO4S-
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Name2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate
SMILESCc1ccc(CN(CC(=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H19NO4S/c1-13-3-7-15(8-4-13)11-18(12-17(19)20)23(21,22)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3,(H,19,20)/p-1
InChIKeyOROVTOGCSHOTNV-UHFFFAOYSA-M
XLogP1.24
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-hydroxy-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100984437
4-[[(4-carboxyphenyl)sulfonyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 123408853
N-(2-hydroxyethyl)-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126012468
2-[benzyl-(4-bromophenyl)sulfonylamino]acetate
CID 7317037
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-prop-2-enylacetamide
CID 2284883
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N,N-diethylacetamide
CID 126091790
N-[(4-fluorophenyl)methyl]-N-(2-hydrazinyl-2-oxoethyl)-4-methylbenzenesulfonamide
CID 126072480
4-[[ethyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid
CID 100553237
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(2R)-pentan-2-yl]acetamide
CID 126395375
N-cyclohexyl-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126009784
tert-butyl 2-[(4-fluorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetate
CID 100984414
N-[(Z)-(4-ethylphenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126120041

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate?
The IUPAC name of 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate (CID 7317776) is 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate.
What is the SMILES notation for 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate?
The canonical SMILES for 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate is Cc1ccc(CN(CC(=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate?
The InChIKey is OROVTOGCSHOTNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19NO4S/c1-13-3-7-15(8-4-13)11-18(12-17(19)20)23(21,22)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3,(H,19,20)/p-1.
What are the key properties of 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate?
2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate has a molecular weight of 332.40 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 7317776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).