2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-(methanesulfonamido)butanoyl]amino]benzoic acid

C22H22Cl2N4O6S — CID 174289479

IUPAC2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-(methanesulfonamido)butanoyl]amino]benzoic acid
SMILESCS(=O)(=O)NCCC(NCc1ncc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C22H22Cl2N4O6S/c1-35(32,33)27-9-8-18(21(29)28-17-5-3-2-4-14(17)22(30)31)25-12-20-26-11-19(34-20)15-10-13(23)6-7-16(15)24/h2-7,10-11,18,25,27H,8-9,12H2,1H3,(H,28,29)(H,30,31)
InChIKeyLLLXEMUVCAWNSM-UHFFFAOYSA-N
MW541.41 g/mol
LogP3.38
Rot. Bonds11

About 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-(methanesulfonamido)butanoyl]amino]benzoic acid

2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-(methanesulfonamido)butanoyl]amino]benzoic acid (PubChem CID 174289479) has the molecular formula C22H22Cl2N4O6S and a molecular weight of 541.41 g/mol. Its IUPAC name is 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-(methanesulfonamido)butanoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-(methanesulfonamido)butanoyl]amino]benzoic acid
PubChem CID174289479
Molecular FormulaC22H22Cl2N4O6S
Molecular Weight541.41 g/mol
Exact Mass540.06
IUPAC Name2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-(methanesulfonamido)butanoyl]amino]benzoic acid
SMILESCS(=O)(=O)NCCC(NCc1ncc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C22H22Cl2N4O6S/c1-35(32,33)27-9-8-18(21(29)28-17-5-3-2-4-14(17)22(30)31)25-12-20-26-11-19(34-20)15-10-13(23)6-7-16(15)24/h2-7,10-11,18,25,27H,8-9,12H2,1H3,(H,28,29)(H,30,31)
InChIKeyLLLXEMUVCAWNSM-UHFFFAOYSA-N
XLogP3.38
TPSA150.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.41
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-(methanesulfonamido)butanoyl]amino]benzoic acid with MolForge

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Related Compounds

4-[[3-carboxy-2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]propanoyl]amino]pyridine-3-carboxylic acid
CID 174289486
2-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-(2-hydroxyethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 174288926
2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-3-[2-(2-methoxyethoxy)ethoxy]propanoyl]amino]benzoic acid
CID 174289176
4-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-[2-(methanesulfonamido)ethylamino]-2-methylpyrimidin-4-yl]amino]pyridine-3-carboxylic acid
CID 174288995
2-[[6-(carboxymethylamino)-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 174288957
2-[[2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-[2-[2-(2-methoxyethoxy)ethoxy]ethylamino]-4-oxobutanoyl]amino]benzoic acid
CID 174289195
2-[[4-(carboxymethylamino)-3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-methyl-2-pyridinyl]amino]benzoic acid
CID 174289628
4-[[4-carboxy-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]butanoyl]amino]pyridine-3-carboxylic acid
CID 174289308
2-[[4-[2-(2-aminoethoxy)ethylamino]-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-4-oxobutanoyl]amino]benzoic acid
CID 174289282
2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2-methoxyethoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid
CID 174289616
2-[[3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-[2-(2,3-dihydroxypropoxy)ethylamino]-6-methyl-2-pyridinyl]amino]benzoic acid
CID 174289636
2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methylamino]pentanoic acid
CID 43631460

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-(methanesulfonamido)butanoyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-(methanesulfonamido)butanoyl]amino]benzoic acid (CID 174289479) is 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-(methanesulfonamido)butanoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-(methanesulfonamido)butanoyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-(methanesulfonamido)butanoyl]amino]benzoic acid is CS(=O)(=O)NCCC(NCc1ncc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-(methanesulfonamido)butanoyl]amino]benzoic acid?
The InChIKey is LLLXEMUVCAWNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O6S/c1-35(32,33)27-9-8-18(21(29)28-17-5-3-2-4-14(17)22(30)31)25-12-20-26-11-19(34-20)15-10-13(23)6-7-16(15)24/h2-7,10-11,18,25,27H,8-9,12H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-(methanesulfonamido)butanoyl]amino]benzoic acid?
2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-(methanesulfonamido)butanoyl]amino]benzoic acid has a molecular weight of 541.41 g/mol, XLogP of 3.38, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-4-(methanesulfonamido)butanoyl]amino]benzoic acid is sourced from PubChem (CID 174289479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).