amino 3-[[[2-(2,3-difluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate

C23H21F2N3O5S — CID 71022485

IUPACamino 3-[[[2-(2,3-difluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)ON)c2)c2cccc(F)c2F)cc1
InChIInChI=1S/C23H21F2N3O5S/c1-15-8-10-18(11-9-15)34(31,32)28(20-7-3-6-19(24)22(20)25)14-21(29)27-13-16-4-2-5-17(12-16)23(30)33-26/h2-12H,13-14,26H2,1H3,(H,27,29)
InChIKeyHBRXJICFUWWXFD-UHFFFAOYSA-N
MW489.50 g/mol
LogP2.82
Rot. Bonds8

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

amino 3-[[[2-(2,3-difluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate (PubChem CID 71022485) has the molecular formula C23H21F2N3O5S and a molecular weight of 489.50 g/mol. Its IUPAC name is amino 3-[[[2-(2,3-difluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameamino 3-[[[2-(2,3-difluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate
PubChem CID71022485
Molecular FormulaC23H21F2N3O5S
Molecular Weight489.50 g/mol
Exact Mass489.12
IUPAC Nameamino 3-[[[2-(2,3-difluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)ON)c2)c2cccc(F)c2F)cc1
InChIInChI=1S/C23H21F2N3O5S/c1-15-8-10-18(11-9-15)34(31,32)28(20-7-3-6-19(24)22(20)25)14-21(29)27-13-16-4-2-5-17(12-16)23(30)33-26/h2-12H,13-14,26H2,1H3,(H,27,29)
InChIKeyHBRXJICFUWWXFD-UHFFFAOYSA-N
XLogP2.82
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.50
LogP ≤ 52.82
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-chloro-6-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate
CID 71022484
N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30306995
3-[[[2-(5-fluoro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009510
3-[[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzamide
CID 58009436
3-[[[2-[2-methyl-N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]methyl]benzoic acid
CID 58009717
2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)-N-[(4-fluorophenyl)methyl]acetamide
CID 30307001
3-[[[2-(3-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoic acid
CID 58009575
amino 3-[[[2-(3-chloro-2-methyl-N-(4-pyridin-2-yloxyphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate
CID 71022526
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[(3-methylphenyl)methyl]acetamide
CID 30272961
3-[[[2-[3-chloro-2-(2-hydroxyethyl)-N-(4-methylphenyl)sulfonylanilino]acetyl]amino]methyl]benzoic acid
CID 58009619
N-[(4-fluorophenyl)methyl]-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30305775
2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53279465

Frequently Asked Questions

What is the IUPAC name of amino 3-[[[2-(2,3-difluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate?
The IUPAC name of amino 3-[[[2-(2,3-difluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate (CID 71022485) is amino 3-[[[2-(2,3-difluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate.
What is the SMILES notation for amino 3-[[[2-(2,3-difluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate?
The canonical SMILES for amino 3-[[[2-(2,3-difluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate is Cc1ccc(S(=O)(=O)N(CC(=O)NCc2cccc(C(=O)ON)c2)c2cccc(F)c2F)cc1.
What is the InChIKey of amino 3-[[[2-(2,3-difluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate?
The InChIKey is HBRXJICFUWWXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O5S/c1-15-8-10-18(11-9-15)34(31,32)28(20-7-3-6-19(24)22(20)25)14-21(29)27-13-16-4-2-5-17(12-16)23(30)33-26/h2-12H,13-14,26H2,1H3,(H,27,29).
What are the key properties of amino 3-[[[2-(2,3-difluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate?
amino 3-[[[2-(2,3-difluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate has a molecular weight of 489.50 g/mol, XLogP of 2.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-[[[2-(2,3-difluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]methyl]benzoate is sourced from PubChem (CID 71022485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).