amino 3-[[[2-(2-chloro-6-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate

C24H24ClN3O5S — CID 71022484

IUPACamino 3-[[[2-(2-chloro-6-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)ON)c2)c2c(C)cccc2Cl)cc1
InChIInChI=1S/C24H24ClN3O5S/c1-16-9-11-20(12-10-16)34(31,32)28(23-17(2)5-3-8-21(23)25)15-22(29)27-14-18-6-4-7-19(13-18)24(30)33-26/h3-13H,14-15,26H2,1-2H3,(H,27,29)
InChIKeyQBPHFICUXVPLNC-UHFFFAOYSA-N
MW501.99 g/mol
LogP3.50
Rot. Bonds8

About amino 3-[[[2-(2-chloro-6-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate

amino 3-[[[2-(2-chloro-6-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate (PubChem CID 71022484) has the molecular formula C24H24ClN3O5S and a molecular weight of 501.99 g/mol. Its IUPAC name is amino 3-[[[2-(2-chloro-6-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameamino 3-[[[2-(2-chloro-6-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate
PubChem CID71022484
Molecular FormulaC24H24ClN3O5S
Molecular Weight501.99 g/mol
Exact Mass501.11
IUPAC Nameamino 3-[[[2-(2-chloro-6-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)ON)c2)c2c(C)cccc2Cl)cc1
InChIInChI=1S/C24H24ClN3O5S/c1-16-9-11-20(12-10-16)34(31,32)28(23-17(2)5-3-8-21(23)25)15-22(29)27-14-18-6-4-7-19(13-18)24(30)33-26/h3-13H,14-15,26H2,1-2H3,(H,27,29)
InChIKeyQBPHFICUXVPLNC-UHFFFAOYSA-N
XLogP3.50
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.99
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

amino 3-[[[2-(2,3-difluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate
CID 71022485
3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzamide
CID 58009436
amino 3-[[[2-(3-chloro-2-methyl-N-(4-pyridin-2-yloxyphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate
CID 71022526
3-[[[2-[3-chloro-2-(2-hydroxyethyl)-N-(4-methylphenyl)sulfonylanilino]acetyl]amino]methyl]benzoic acid
CID 58009619
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53279465
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 30306359
2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1338814
3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009510
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-ethoxyphenyl)methyl]acetamide
CID 30307385
3-[[[2-(3-chloro-2-methyl-N-[4-(trifluoromethoxy)phenyl]sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009520
N,N-dimethyl-3-[[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]methyl]benzamide
CID 46415351
3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009575

Frequently Asked Questions

What is the IUPAC name of amino 3-[[[2-(2-chloro-6-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate?
The IUPAC name of amino 3-[[[2-(2-chloro-6-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate (CID 71022484) is amino 3-[[[2-(2-chloro-6-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate.
What is the SMILES notation for amino 3-[[[2-(2-chloro-6-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate?
The canonical SMILES for amino 3-[[[2-(2-chloro-6-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)ON)c2)c2c(C)cccc2Cl)cc1.
What is the InChIKey of amino 3-[[[2-(2-chloro-6-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate?
The InChIKey is QBPHFICUXVPLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O5S/c1-16-9-11-20(12-10-16)34(31,32)28(23-17(2)5-3-8-21(23)25)15-22(29)27-14-18-6-4-7-19(13-18)24(30)33-26/h3-13H,14-15,26H2,1-2H3,(H,27,29).
What are the key properties of amino 3-[[[2-(2-chloro-6-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate?
amino 3-[[[2-(2-chloro-6-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate has a molecular weight of 501.99 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-[[[2-(2-chloro-6-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 71022484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).