2-[[2-[4-(benzylsulfonylamino)-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-but-3-en-1-ynylbenzoic acid

C26H21N3O6S — CID 142865308

IUPAC2-[[2-[4-(benzylsulfonylamino)-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-but-3-en-1-ynylbenzoic acid
SMILES[H]/N=C(\C(=O)Nc1ccc(C#CC=C)cc1C(=O)O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1O
InChIInChI=1S/C26H21N3O6S/c1-2-3-7-17-10-13-22(21(14-17)26(32)33)28-25(31)24(27)20-12-11-19(15-23(20)30)29-36(34,35)16-18-8-5-4-6-9-18/h2,4-6,8-15,27,29-30H,1,16H2,(H,28,31)(H,32,33)/b27-24-
InChIKeyQCHFSEDYJBQOAP-PNHLSOANSA-N
MW503.54 g/mol
LogP3.58
Rot. Bonds8

About 2-[[2-[4-(benzylsulfonylamino)-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-but-3-en-1-ynylbenzoic acid

2-[[2-[4-(benzylsulfonylamino)-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-but-3-en-1-ynylbenzoic acid (PubChem CID 142865308) has the molecular formula C26H21N3O6S and a molecular weight of 503.54 g/mol. Its IUPAC name is 2-[[2-[4-(benzylsulfonylamino)-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-but-3-en-1-ynylbenzoic acid.

Molecular Properties

Compound Name2-[[2-[4-(benzylsulfonylamino)-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-but-3-en-1-ynylbenzoic acid
PubChem CID142865308
Molecular FormulaC26H21N3O6S
Molecular Weight503.54 g/mol
Exact Mass503.12
IUPAC Name2-[[2-[4-(benzylsulfonylamino)-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-but-3-en-1-ynylbenzoic acid
SMILES[H]/N=C(\C(=O)Nc1ccc(C#CC=C)cc1C(=O)O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1O
InChIInChI=1S/C26H21N3O6S/c1-2-3-7-17-10-13-22(21(14-17)26(32)33)28-25(31)24(27)20-12-11-19(15-23(20)30)29-36(34,35)16-18-8-5-4-6-9-18/h2,4-6,8-15,27,29-30H,1,16H2,(H,28,31)(H,32,33)/b27-24-
InChIKeyQCHFSEDYJBQOAP-PNHLSOANSA-N
XLogP3.58
TPSA156.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.54
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(benzylsulfonylamino)-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-but-3-en-1-ynylbenzoic acid?
The IUPAC name of 2-[[2-[4-(benzylsulfonylamino)-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-but-3-en-1-ynylbenzoic acid (CID 142865308) is 2-[[2-[4-(benzylsulfonylamino)-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-but-3-en-1-ynylbenzoic acid.
What is the SMILES notation for 2-[[2-[4-(benzylsulfonylamino)-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-but-3-en-1-ynylbenzoic acid?
The canonical SMILES for 2-[[2-[4-(benzylsulfonylamino)-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-but-3-en-1-ynylbenzoic acid is [H]/N=C(\C(=O)Nc1ccc(C#CC=C)cc1C(=O)O)c1ccc(NS(=O)(=O)Cc2ccccc2)cc1O.
What is the InChIKey of 2-[[2-[4-(benzylsulfonylamino)-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-but-3-en-1-ynylbenzoic acid?
The InChIKey is QCHFSEDYJBQOAP-PNHLSOANSA-N. The full InChI is InChI=1S/C26H21N3O6S/c1-2-3-7-17-10-13-22(21(14-17)26(32)33)28-25(31)24(27)20-12-11-19(15-23(20)30)29-36(34,35)16-18-8-5-4-6-9-18/h2,4-6,8-15,27,29-30H,1,16H2,(H,28,31)(H,32,33)/b27-24-.
What are the key properties of 2-[[2-[4-(benzylsulfonylamino)-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-but-3-en-1-ynylbenzoic acid?
2-[[2-[4-(benzylsulfonylamino)-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-but-3-en-1-ynylbenzoic acid has a molecular weight of 503.54 g/mol, XLogP of 3.58, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(benzylsulfonylamino)-2-hydroxyphenyl]-2-iminoacetyl]amino]-5-but-3-en-1-ynylbenzoic acid is sourced from PubChem (CID 142865308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).