2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)butanamide

C25H23N7O3S — CID 21371577

IUPAC2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)butanamide
SMILESCCC(Sc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H23N7O3S/c1-2-21(22(33)26-19-14-9-15-20(16-19)32(34)35)36-25-30-23(27-17-10-5-3-6-11-17)29-24(31-25)28-18-12-7-4-8-13-18/h3-16,21H,2H2,1H3,(H,26,33)(H2,27,28,29,30,31)
InChIKeyJZNZTCRWFPPPMC-UHFFFAOYSA-N
MW501.57 g/mol
LogP5.78
Rot. Bonds10

About 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)butanamide

2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)butanamide (PubChem CID 21371577) has the molecular formula C25H23N7O3S and a molecular weight of 501.57 g/mol. Its IUPAC name is 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)butanamide.

Molecular Properties

Compound Name2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)butanamide
PubChem CID21371577
Molecular FormulaC25H23N7O3S
Molecular Weight501.57 g/mol
Exact Mass501.16
IUPAC Name2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)butanamide
SMILESCCC(Sc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H23N7O3S/c1-2-21(22(33)26-19-14-9-15-20(16-19)32(34)35)36-25-30-23(27-17-10-5-3-6-11-17)29-24(31-25)28-18-12-7-4-8-13-18/h3-16,21H,2H2,1H3,(H,26,33)(H2,27,28,29,30,31)
InChIKeyJZNZTCRWFPPPMC-UHFFFAOYSA-N
XLogP5.78
TPSA134.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.57
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]butanamide
CID 21371575
N-(3-nitrophenyl)-2-[[6-(propanoylamino)-1,3-benzothiazol-2-yl]sulfanyl]butanamide
CID 2951620
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide
CID 41176312
2-chloro-N-[2-[1-(3-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23997863
2-amino-N-(3-nitrophenyl)pentanamide
CID 113223757
N-[3-[1-(3-methoxyanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905147
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453
(2R)-2-ethoxy-N-(3-nitrophenyl)butanamide
CID 94183984
N-[3-[1-(3,5-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 18905128
2-chloro-5-[2-[3-[(3-nitrobenzoyl)amino]phenyl]sulfanylbutanoylamino]benzoic acid
CID 18905160
(2R)-2-naphthalen-1-yloxy-N-(3-nitrophenyl)butanamide
CID 92684735
N-[3-[1-(1H-indol-6-ylamino)-1-oxobutan-2-yl]sulfanylphenyl]-3-nitrobenzamide
CID 19298507

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)butanamide?
The IUPAC name of 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)butanamide (CID 21371577) is 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)butanamide.
What is the SMILES notation for 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)butanamide?
The canonical SMILES for 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)butanamide is CCC(Sc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)butanamide?
The InChIKey is JZNZTCRWFPPPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3S/c1-2-21(22(33)26-19-14-9-15-20(16-19)32(34)35)36-25-30-23(27-17-10-5-3-6-11-17)29-24(31-25)28-18-12-7-4-8-13-18/h3-16,21H,2H2,1H3,(H,26,33)(H2,27,28,29,30,31).
What are the key properties of 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)butanamide?
2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)butanamide has a molecular weight of 501.57 g/mol, XLogP of 5.78, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dianilino-1,3,5-triazin-2-yl)sulfanyl]-N-(3-nitrophenyl)butanamide is sourced from PubChem (CID 21371577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).