3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-(naphthalen-1-ylsulfonylamino)propanoic acid

C26H25N5O6S2 — CID 70189319

IUPAC3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-(naphthalen-1-ylsulfonylamino)propanoic acid
SMILESNC(N)=NN(c1cccc(C(CC(=O)O)NS(=O)(=O)c2cccc3ccccc23)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25N5O6S2/c27-26(28)29-31(39(36,37)21-12-2-1-3-13-21)20-11-6-10-19(16-20)23(17-25(32)33)30-38(34,35)24-15-7-9-18-8-4-5-14-22(18)24/h1-16,23,30H,17H2,(H,32,33)(H4,27,28,29)
InChIKeyMTYDINDQMAWTAW-UHFFFAOYSA-N
MW567.65 g/mol
LogP2.72
Rot. Bonds10

About 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-(naphthalen-1-ylsulfonylamino)propanoic acid

3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-(naphthalen-1-ylsulfonylamino)propanoic acid (PubChem CID 70189319) has the molecular formula C26H25N5O6S2 and a molecular weight of 567.65 g/mol. Its IUPAC name is 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-(naphthalen-1-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-(naphthalen-1-ylsulfonylamino)propanoic acid
PubChem CID70189319
Molecular FormulaC26H25N5O6S2
Molecular Weight567.65 g/mol
Exact Mass567.12
IUPAC Name3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-(naphthalen-1-ylsulfonylamino)propanoic acid
SMILESNC(N)=NN(c1cccc(C(CC(=O)O)NS(=O)(=O)c2cccc3ccccc23)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H25N5O6S2/c27-26(28)29-31(39(36,37)21-12-2-1-3-13-21)20-11-6-10-19(16-20)23(17-25(32)33)30-38(34,35)24-15-7-9-18-8-4-5-14-22(18)24/h1-16,23,30H,17H2,(H,32,33)(H4,27,28,29)
InChIKeyMTYDINDQMAWTAW-UHFFFAOYSA-N
XLogP2.72
TPSA185.25 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.65
LogP ≤ 52.72
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,5-dichlorophenyl)sulfonylamino]propanoic acid
CID 70188218
3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,4-dichlorobenzoyl)amino]propanoic acid
CID 70189481
2-[[3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-phenylpropanoyl]amino]propanoic acid
CID 70016999
3-(4-chlorophenyl)-3-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 139827869
4-amino-2-(naphthalen-1-ylsulfonylamino)-4-oxobutanoic acid
CID 22476015
methyl 2-(naphthalen-1-ylsulfonylamino)-2-phenylacetate
CID 3820681
(3R)-3-[(2-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 726567
3-[(2-cyclopropylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 166273738
(3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023112
2-methyl-3-(naphthalen-1-ylsulfonylamino)butanoic acid
CID 114795460
(2R)-2-(naphthalen-1-ylsulfonylamino)propanoic acid
CID 103862696
3-(1-benzofuran-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 154782457

Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-(naphthalen-1-ylsulfonylamino)propanoic acid?
The IUPAC name of 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-(naphthalen-1-ylsulfonylamino)propanoic acid (CID 70189319) is 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-(naphthalen-1-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-(naphthalen-1-ylsulfonylamino)propanoic acid?
The canonical SMILES for 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-(naphthalen-1-ylsulfonylamino)propanoic acid is NC(N)=NN(c1cccc(C(CC(=O)O)NS(=O)(=O)c2cccc3ccccc23)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-(naphthalen-1-ylsulfonylamino)propanoic acid?
The InChIKey is MTYDINDQMAWTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O6S2/c27-26(28)29-31(39(36,37)21-12-2-1-3-13-21)20-11-6-10-19(16-20)23(17-25(32)33)30-38(34,35)24-15-7-9-18-8-4-5-14-22(18)24/h1-16,23,30H,17H2,(H,32,33)(H4,27,28,29).
What are the key properties of 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-(naphthalen-1-ylsulfonylamino)propanoic acid?
3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-(naphthalen-1-ylsulfonylamino)propanoic acid has a molecular weight of 567.65 g/mol, XLogP of 2.72, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-(naphthalen-1-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 70189319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).