N-(3-propan-2-yloxypropyl)-4-[[4-[[2,4,6-trioxo-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]diazenyl]phenyl]diazenyl]benzenesulfonamide

C28H37N7O6S — CID 146951030

IUPACN-(3-propan-2-yloxypropyl)-4-[[4-[[2,4,6-trioxo-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]diazenyl]phenyl]diazenyl]benzenesulfonamide
SMILESCC(C)OCCCNS(=O)(=O)c1ccc(/N=N/c2ccc(/N=N/C3C(=O)N(C(C)C)C(=O)N(C(C)C)C3=O)cc2)cc1
InChIInChI=1S/C28H37N7O6S/c1-18(2)34-26(36)25(27(37)35(19(3)4)28(34)38)33-32-22-10-8-21(9-11-22)30-31-23-12-14-24(15-13-23)42(39,40)29-16-7-17-41-20(5)6/h8-15,18-20,25,29H,7,16-17H2,1-6H3/b31-30+,33-32+
InChIKeyAISQURUBRFFYSW-CJQWSLHQSA-N
MW599.71 g/mol
LogP5.26
Rot. Bonds13

About N-(3-propan-2-yloxypropyl)-4-[[4-[[2,4,6-trioxo-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]diazenyl]phenyl]diazenyl]benzenesulfonamide

N-(3-propan-2-yloxypropyl)-4-[[4-[[2,4,6-trioxo-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]diazenyl]phenyl]diazenyl]benzenesulfonamide (PubChem CID 146951030) has the molecular formula C28H37N7O6S and a molecular weight of 599.71 g/mol. Its IUPAC name is N-(3-propan-2-yloxypropyl)-4-[[4-[[2,4,6-trioxo-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]diazenyl]phenyl]diazenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3-propan-2-yloxypropyl)-4-[[4-[[2,4,6-trioxo-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]diazenyl]phenyl]diazenyl]benzenesulfonamide
PubChem CID146951030
Molecular FormulaC28H37N7O6S
Molecular Weight599.71 g/mol
Exact Mass599.25
IUPAC NameN-(3-propan-2-yloxypropyl)-4-[[4-[[2,4,6-trioxo-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]diazenyl]phenyl]diazenyl]benzenesulfonamide
SMILESCC(C)OCCCNS(=O)(=O)c1ccc(/N=N/c2ccc(/N=N/C3C(=O)N(C(C)C)C(=O)N(C(C)C)C3=O)cc2)cc1
InChIInChI=1S/C28H37N7O6S/c1-18(2)34-26(36)25(27(37)35(19(3)4)28(34)38)33-32-22-10-8-21(9-11-22)30-31-23-12-14-24(15-13-23)42(39,40)29-16-7-17-41-20(5)6/h8-15,18-20,25,29H,7,16-17H2,1-6H3/b31-30+,33-32+
InChIKeyAISQURUBRFFYSW-CJQWSLHQSA-N
XLogP5.26
TPSA162.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.71
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze N-(3-propan-2-yloxypropyl)-4-[[4-[[2,4,6-trioxo-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]diazenyl]phenyl]diazenyl]benzenesulfonamide with MolForge

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Related Compounds

4-hydroxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106011750
N-(3-propan-2-yloxypropyl)-4-(1,1,3-trioxo-1,2-thiazolidin-2-yl)benzenesulfonamide
CID 22694967
4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 110418282
4-(2-propan-2-yloxyethylsulfamoyl)benzoic acid
CID 113449953
2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinoline-6-sulfonamide
CID 22548573
4-(aminomethyl)-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104759938
3-[(4-fluorophenyl)sulfonylamino]-N-(3-propan-2-yloxypropyl)propanamide
CID 17192279
2-oxo-N-(3-propan-2-yloxypropyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736148
2-(methylamino)-N-(4-propan-2-yloxybutyl)pyrimidine-5-sulfonamide
CID 106014818
5-bromo-2-methyl-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 33143864
6-hydrazinyl-N-(4-propan-2-yloxybutyl)pyridine-3-sulfonamide
CID 106012409
4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106006616

Frequently Asked Questions

What is the IUPAC name of N-(3-propan-2-yloxypropyl)-4-[[4-[[2,4,6-trioxo-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]diazenyl]phenyl]diazenyl]benzenesulfonamide?
The IUPAC name of N-(3-propan-2-yloxypropyl)-4-[[4-[[2,4,6-trioxo-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]diazenyl]phenyl]diazenyl]benzenesulfonamide (CID 146951030) is N-(3-propan-2-yloxypropyl)-4-[[4-[[2,4,6-trioxo-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]diazenyl]phenyl]diazenyl]benzenesulfonamide.
What is the SMILES notation for N-(3-propan-2-yloxypropyl)-4-[[4-[[2,4,6-trioxo-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]diazenyl]phenyl]diazenyl]benzenesulfonamide?
The canonical SMILES for N-(3-propan-2-yloxypropyl)-4-[[4-[[2,4,6-trioxo-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]diazenyl]phenyl]diazenyl]benzenesulfonamide is CC(C)OCCCNS(=O)(=O)c1ccc(/N=N/c2ccc(/N=N/C3C(=O)N(C(C)C)C(=O)N(C(C)C)C3=O)cc2)cc1.
What is the InChIKey of N-(3-propan-2-yloxypropyl)-4-[[4-[[2,4,6-trioxo-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]diazenyl]phenyl]diazenyl]benzenesulfonamide?
The InChIKey is AISQURUBRFFYSW-CJQWSLHQSA-N. The full InChI is InChI=1S/C28H37N7O6S/c1-18(2)34-26(36)25(27(37)35(19(3)4)28(34)38)33-32-22-10-8-21(9-11-22)30-31-23-12-14-24(15-13-23)42(39,40)29-16-7-17-41-20(5)6/h8-15,18-20,25,29H,7,16-17H2,1-6H3/b31-30+,33-32+.
What are the key properties of N-(3-propan-2-yloxypropyl)-4-[[4-[[2,4,6-trioxo-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]diazenyl]phenyl]diazenyl]benzenesulfonamide?
N-(3-propan-2-yloxypropyl)-4-[[4-[[2,4,6-trioxo-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]diazenyl]phenyl]diazenyl]benzenesulfonamide has a molecular weight of 599.71 g/mol, XLogP of 5.26, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-propan-2-yloxypropyl)-4-[[4-[[2,4,6-trioxo-1,3-di(propan-2-yl)-1,3-diazinan-5-yl]diazenyl]phenyl]diazenyl]benzenesulfonamide is sourced from PubChem (CID 146951030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).