2-[[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid

C26H28N6O7S — CID 90749885

IUPAC2-[[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc(CNC(=O)c2ccc(/N=N/Cc3ccccc3S(=O)(=O)O)nc2)cc1
InChIInChI=1S/C26H28N6O7S/c1-26(2,3)39-25(35)32-31-24(34)18-10-8-17(9-11-18)14-28-23(33)20-12-13-22(27-15-20)30-29-16-19-6-4-5-7-21(19)40(36,37)38/h4-13,15H,14,16H2,1-3H3,(H,28,33)(H,31,34)(H,32,35)(H,36,37,38)/b30-29+
InChIKeyOTKCANJCGRMJNB-QVIHXGFCSA-N
MW568.61 g/mol
LogP3.71
Rot. Bonds8

About 2-[[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid

2-[[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid (PubChem CID 90749885) has the molecular formula C26H28N6O7S and a molecular weight of 568.61 g/mol. Its IUPAC name is 2-[[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid
PubChem CID90749885
Molecular FormulaC26H28N6O7S
Molecular Weight568.61 g/mol
Exact Mass568.17
IUPAC Name2-[[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid
SMILESCC(C)(C)OC(=O)NNC(=O)c1ccc(CNC(=O)c2ccc(/N=N/Cc3ccccc3S(=O)(=O)O)nc2)cc1
InChIInChI=1S/C26H28N6O7S/c1-26(2,3)39-25(35)32-31-24(34)18-10-8-17(9-11-18)14-28-23(33)20-12-13-22(27-15-20)30-29-16-19-6-4-5-7-21(19)40(36,37)38/h4-13,15H,14,16H2,1-3H3,(H,28,33)(H,31,34)(H,32,35)(H,36,37,38)/b30-29+
InChIKeyOTKCANJCGRMJNB-QVIHXGFCSA-N
XLogP3.71
TPSA188.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.61
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[[[5-[3-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid
CID 90688332
2-[[(5-carbamoyl-2-pyridinyl)diazenyl]methyl]benzenesulfonic acid
CID 90975639
2-[(Z)-[[5-[[4-(methylaminocarbamoyl)phenyl]methylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
CID 91361297
tert-butyl N-[(6-chloropyridine-3-carbonyl)amino]carbamate
CID 16654125
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
tert-butyl N-[[4-(aminooxymethyl)benzoyl]amino]carbamate
CID 139291338
tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate
CID 146685470
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-2-phenylpropanoic acid
CID 142057141
benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
6-chloro-N-[[4-(phenylmethoxymethyl)phenyl]methyl]pyridine-3-carboxamide
CID 46456887

Frequently Asked Questions

What is the IUPAC name of 2-[[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?
The IUPAC name of 2-[[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid (CID 90749885) is 2-[[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid is CC(C)(C)OC(=O)NNC(=O)c1ccc(CNC(=O)c2ccc(/N=N/Cc3ccccc3S(=O)(=O)O)nc2)cc1.
What is the InChIKey of 2-[[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?
The InChIKey is OTKCANJCGRMJNB-QVIHXGFCSA-N. The full InChI is InChI=1S/C26H28N6O7S/c1-26(2,3)39-25(35)32-31-24(34)18-10-8-17(9-11-18)14-28-23(33)20-12-13-22(27-15-20)30-29-16-19-6-4-5-7-21(19)40(36,37)38/h4-13,15H,14,16H2,1-3H3,(H,28,33)(H,31,34)(H,32,35)(H,36,37,38)/b30-29+.
What are the key properties of 2-[[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid?
2-[[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid has a molecular weight of 568.61 g/mol, XLogP of 3.71, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]phenyl]methylcarbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid is sourced from PubChem (CID 90749885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).