N'-hydroxy-3-[[[(6-methoxynaphthalen-2-yl)sulfonylamino]-(4-methylpiperidine-1-carbonyl)amino]methyl]benzenecarboximidamide

C26H31N5O5S — CID 10208461

IUPACN'-hydroxy-3-[[[(6-methoxynaphthalen-2-yl)sulfonylamino]-(4-methylpiperidine-1-carbonyl)amino]methyl]benzenecarboximidamide
SMILESCOc1ccc2cc(S(=O)(=O)NN(Cc3cccc(/C(N)=N/O)c3)C(=O)N3CCC(C)CC3)ccc2c1
InChIInChI=1S/C26H31N5O5S/c1-18-10-12-30(13-11-18)26(32)31(17-19-4-3-5-22(14-19)25(27)28-33)29-37(34,35)24-9-7-20-15-23(36-2)8-6-21(20)16-24/h3-9,14-16,18,29,33H,10-13,17H2,1-2H3,(H2,27,28)
InChIKeyOXNDMIWWZWJPJO-UHFFFAOYSA-N
MW525.63 g/mol
LogP3.49
Rot. Bonds7

About N'-hydroxy-3-[[[(6-methoxynaphthalen-2-yl)sulfonylamino]-(4-methylpiperidine-1-carbonyl)amino]methyl]benzenecarboximidamide

N'-hydroxy-3-[[[(6-methoxynaphthalen-2-yl)sulfonylamino]-(4-methylpiperidine-1-carbonyl)amino]methyl]benzenecarboximidamide (PubChem CID 10208461) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is N'-hydroxy-3-[[[(6-methoxynaphthalen-2-yl)sulfonylamino]-(4-methylpiperidine-1-carbonyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[[[(6-methoxynaphthalen-2-yl)sulfonylamino]-(4-methylpiperidine-1-carbonyl)amino]methyl]benzenecarboximidamide
PubChem CID10208461
Molecular FormulaC26H31N5O5S
Molecular Weight525.63 g/mol
Exact Mass525.20
IUPAC NameN'-hydroxy-3-[[[(6-methoxynaphthalen-2-yl)sulfonylamino]-(4-methylpiperidine-1-carbonyl)amino]methyl]benzenecarboximidamide
SMILESCOc1ccc2cc(S(=O)(=O)NN(Cc3cccc(/C(N)=N/O)c3)C(=O)N3CCC(C)CC3)ccc2c1
InChIInChI=1S/C26H31N5O5S/c1-18-10-12-30(13-11-18)26(32)31(17-19-4-3-5-22(14-19)25(27)28-33)29-37(34,35)24-9-7-20-15-23(36-2)8-6-21(20)16-24/h3-9,14-16,18,29,33H,10-13,17H2,1-2H3,(H2,27,28)
InChIKeyOXNDMIWWZWJPJO-UHFFFAOYSA-N
XLogP3.49
TPSA137.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 53.49
H-Bond Donors ≤ 53
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[[[(6-methoxynaphthalen-2-yl)sulfonylamino]-(4-methylpiperidine-1-carbonyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[[[(6-methoxynaphthalen-2-yl)sulfonylamino]-(4-methylpiperidine-1-carbonyl)amino]methyl]benzenecarboximidamide (CID 10208461) is N'-hydroxy-3-[[[(6-methoxynaphthalen-2-yl)sulfonylamino]-(4-methylpiperidine-1-carbonyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[[[(6-methoxynaphthalen-2-yl)sulfonylamino]-(4-methylpiperidine-1-carbonyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[[[(6-methoxynaphthalen-2-yl)sulfonylamino]-(4-methylpiperidine-1-carbonyl)amino]methyl]benzenecarboximidamide is COc1ccc2cc(S(=O)(=O)NN(Cc3cccc(/C(N)=N/O)c3)C(=O)N3CCC(C)CC3)ccc2c1.
What is the InChIKey of N'-hydroxy-3-[[[(6-methoxynaphthalen-2-yl)sulfonylamino]-(4-methylpiperidine-1-carbonyl)amino]methyl]benzenecarboximidamide?
The InChIKey is OXNDMIWWZWJPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-18-10-12-30(13-11-18)26(32)31(17-19-4-3-5-22(14-19)25(27)28-33)29-37(34,35)24-9-7-20-15-23(36-2)8-6-21(20)16-24/h3-9,14-16,18,29,33H,10-13,17H2,1-2H3,(H2,27,28).
What are the key properties of N'-hydroxy-3-[[[(6-methoxynaphthalen-2-yl)sulfonylamino]-(4-methylpiperidine-1-carbonyl)amino]methyl]benzenecarboximidamide?
N'-hydroxy-3-[[[(6-methoxynaphthalen-2-yl)sulfonylamino]-(4-methylpiperidine-1-carbonyl)amino]methyl]benzenecarboximidamide has a molecular weight of 525.63 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[[[(6-methoxynaphthalen-2-yl)sulfonylamino]-(4-methylpiperidine-1-carbonyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 10208461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).