5-[[[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpyrrolidin-3-yl]-[4-(diaminomethylideneamino)benzoyl]amino]methyl]-2-hydroxybenzoic acid

C28H28ClN5O6S — CID 18619871

IUPAC5-[[[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpyrrolidin-3-yl]-[4-(diaminomethylideneamino)benzoyl]amino]methyl]-2-hydroxybenzoic acid
SMILESNC(N)=Nc1ccc(C(=O)N(Cc2ccc(O)c(C(=O)O)c2)C2CCN(S(=O)(=O)/C=C/c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C28H28ClN5O6S/c29-21-6-1-18(2-7-21)12-14-41(39,40)33-13-11-23(17-33)34(16-19-3-10-25(35)24(15-19)27(37)38)26(36)20-4-8-22(9-5-20)32-28(30)31/h1-10,12,14-15,23,35H,11,13,16-17H2,(H,37,38)(H4,30,31,32)/b14-12+
InChIKeyBDOMUKQYORSGPU-WYMLVPIESA-N
MW598.08 g/mol
LogP3.37
Rot. Bonds9

About 5-[[[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpyrrolidin-3-yl]-[4-(diaminomethylideneamino)benzoyl]amino]methyl]-2-hydroxybenzoic acid

5-[[[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpyrrolidin-3-yl]-[4-(diaminomethylideneamino)benzoyl]amino]methyl]-2-hydroxybenzoic acid (PubChem CID 18619871) has the molecular formula C28H28ClN5O6S and a molecular weight of 598.08 g/mol. Its IUPAC name is 5-[[[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpyrrolidin-3-yl]-[4-(diaminomethylideneamino)benzoyl]amino]methyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpyrrolidin-3-yl]-[4-(diaminomethylideneamino)benzoyl]amino]methyl]-2-hydroxybenzoic acid
PubChem CID18619871
Molecular FormulaC28H28ClN5O6S
Molecular Weight598.08 g/mol
Exact Mass597.14
IUPAC Name5-[[[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpyrrolidin-3-yl]-[4-(diaminomethylideneamino)benzoyl]amino]methyl]-2-hydroxybenzoic acid
SMILESNC(N)=Nc1ccc(C(=O)N(Cc2ccc(O)c(C(=O)O)c2)C2CCN(S(=O)(=O)/C=C/c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C28H28ClN5O6S/c29-21-6-1-18(2-7-21)12-14-41(39,40)33-13-11-23(17-33)34(16-19-3-10-25(35)24(15-19)27(37)38)26(36)20-4-8-22(9-5-20)32-28(30)31/h1-10,12,14-15,23,35H,11,13,16-17H2,(H,37,38)(H4,30,31,32)/b14-12+
InChIKeyBDOMUKQYORSGPU-WYMLVPIESA-N
XLogP3.37
TPSA179.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.08
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpyrrolidin-3-yl]-[4-(diaminomethylideneamino)benzoyl]amino]methyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpyrrolidin-3-yl]-[4-(diaminomethylideneamino)benzoyl]amino]methyl]-2-hydroxybenzoic acid (CID 18619871) is 5-[[[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpyrrolidin-3-yl]-[4-(diaminomethylideneamino)benzoyl]amino]methyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpyrrolidin-3-yl]-[4-(diaminomethylideneamino)benzoyl]amino]methyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpyrrolidin-3-yl]-[4-(diaminomethylideneamino)benzoyl]amino]methyl]-2-hydroxybenzoic acid is NC(N)=Nc1ccc(C(=O)N(Cc2ccc(O)c(C(=O)O)c2)C2CCN(S(=O)(=O)/C=C/c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 5-[[[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpyrrolidin-3-yl]-[4-(diaminomethylideneamino)benzoyl]amino]methyl]-2-hydroxybenzoic acid?
The InChIKey is BDOMUKQYORSGPU-WYMLVPIESA-N. The full InChI is InChI=1S/C28H28ClN5O6S/c29-21-6-1-18(2-7-21)12-14-41(39,40)33-13-11-23(17-33)34(16-19-3-10-25(35)24(15-19)27(37)38)26(36)20-4-8-22(9-5-20)32-28(30)31/h1-10,12,14-15,23,35H,11,13,16-17H2,(H,37,38)(H4,30,31,32)/b14-12+.
What are the key properties of 5-[[[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpyrrolidin-3-yl]-[4-(diaminomethylideneamino)benzoyl]amino]methyl]-2-hydroxybenzoic acid?
5-[[[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpyrrolidin-3-yl]-[4-(diaminomethylideneamino)benzoyl]amino]methyl]-2-hydroxybenzoic acid has a molecular weight of 598.08 g/mol, XLogP of 3.37, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpyrrolidin-3-yl]-[4-(diaminomethylideneamino)benzoyl]amino]methyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 18619871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).