4-amino-3-diazenyl-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-methoxyphenyl]benzenesulfonamide

C26H25N7O3S — CID 174195043

IUPAC4-amino-3-diazenyl-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-methoxyphenyl]benzenesulfonamide
SMILES[H]/N=N/c1cc(S(=O)(=O)Nc2cc(OC)cc(-c3cnc(NC4Cc5ccccc5C4)nc3)c2)ccc1N
InChIInChI=1S/C26H25N7O3S/c1-36-22-11-18(10-21(12-22)33-37(34,35)23-6-7-24(27)25(13-23)32-28)19-14-29-26(30-15-19)31-20-8-16-4-2-3-5-17(16)9-20/h2-7,10-15,20,28,33H,8-9,27H2,1H3,(H,29,30,31)/b32-28+
InChIKeyDTGMUJUUXOIXDA-VEWQFJOQSA-N
MW515.60 g/mol
LogP4.78
Rot. Bonds8

About 4-amino-3-diazenyl-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-methoxyphenyl]benzenesulfonamide

4-amino-3-diazenyl-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-methoxyphenyl]benzenesulfonamide (PubChem CID 174195043) has the molecular formula C26H25N7O3S and a molecular weight of 515.60 g/mol. Its IUPAC name is 4-amino-3-diazenyl-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-methoxyphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-diazenyl-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-methoxyphenyl]benzenesulfonamide
PubChem CID174195043
Molecular FormulaC26H25N7O3S
Molecular Weight515.60 g/mol
Exact Mass515.17
IUPAC Name4-amino-3-diazenyl-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-methoxyphenyl]benzenesulfonamide
SMILES[H]/N=N/c1cc(S(=O)(=O)Nc2cc(OC)cc(-c3cnc(NC4Cc5ccccc5C4)nc3)c2)ccc1N
InChIInChI=1S/C26H25N7O3S/c1-36-22-11-18(10-21(12-22)33-37(34,35)23-6-7-24(27)25(13-23)32-28)19-14-29-26(30-15-19)31-20-8-16-4-2-3-5-17(16)9-20/h2-7,10-15,20,28,33H,8-9,27H2,1H3,(H,29,30,31)/b32-28+
InChIKeyDTGMUJUUXOIXDA-VEWQFJOQSA-N
XLogP4.78
TPSA155.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbenzenesulfonamide
CID 82859346
6-amino-N-(3-bromo-5-methoxyphenyl)pyridine-3-sulfonamide
CID 82858181
4-amino-3-fluoro-N-(3-methoxyphenyl)benzenesulfonamide
CID 82843846
2-amino-N-(3-methoxyphenyl)pyridine-4-sulfonamide
CID 55043864
N-[6-(2,3-dihydroindol-1-yl)-3-pyridinyl]-4-methoxy-3-methylbenzenesulfonamide
CID 113016641
4-methoxy-N-(3-methoxy-5-nitrophenyl)benzenesulfonamide
CID 841402
N-(6-bromo-3-pyridinyl)-3-methoxybenzenesulfonamide
CID 103775610
3,4-dimethoxy-N-(6-phenyl-3-pyridinyl)benzenesulfonamide
CID 110406353
3,4-dimethoxy-N-(2-phenoxypyrimidin-5-yl)benzenesulfonamide
CID 122302279
4-amino-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide;hydrate
CID 45052589
3-amino-4-methoxy-N-pyridin-3-ylbenzenesulfonamide
CID 29275645
4-[6-amino-5-(2-methoxybenzenecarboximidoyl)-3-pyridinyl]-N-cyclopropylbenzenesulfonamide
CID 145492530

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-diazenyl-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-methoxyphenyl]benzenesulfonamide?
The IUPAC name of 4-amino-3-diazenyl-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-methoxyphenyl]benzenesulfonamide (CID 174195043) is 4-amino-3-diazenyl-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-methoxyphenyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3-diazenyl-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-methoxyphenyl]benzenesulfonamide?
The canonical SMILES for 4-amino-3-diazenyl-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-methoxyphenyl]benzenesulfonamide is [H]/N=N/c1cc(S(=O)(=O)Nc2cc(OC)cc(-c3cnc(NC4Cc5ccccc5C4)nc3)c2)ccc1N.
What is the InChIKey of 4-amino-3-diazenyl-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-methoxyphenyl]benzenesulfonamide?
The InChIKey is DTGMUJUUXOIXDA-VEWQFJOQSA-N. The full InChI is InChI=1S/C26H25N7O3S/c1-36-22-11-18(10-21(12-22)33-37(34,35)23-6-7-24(27)25(13-23)32-28)19-14-29-26(30-15-19)31-20-8-16-4-2-3-5-17(16)9-20/h2-7,10-15,20,28,33H,8-9,27H2,1H3,(H,29,30,31)/b32-28+.
What are the key properties of 4-amino-3-diazenyl-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-methoxyphenyl]benzenesulfonamide?
4-amino-3-diazenyl-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-methoxyphenyl]benzenesulfonamide has a molecular weight of 515.60 g/mol, XLogP of 4.78, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-diazenyl-N-[3-[2-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-5-methoxyphenyl]benzenesulfonamide is sourced from PubChem (CID 174195043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).