4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide

C20H24ClN7O3S — CID 18770649

IUPAC4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide
SMILESCC(C)(CCS(N)(=O)=O)C(/N=C(/NC#N)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN7O3S/c1-20(2,9-11-32(23,30)31)18(27-17(29)14-5-7-15(21)8-6-14)28-19(25-13-22)26-16-4-3-10-24-12-16/h3-8,10,12,18H,9,11H2,1-2H3,(H,27,29)(H2,23,30,31)(H2,25,26,28)
InChIKeyQKQHYQRTAIIYFF-UHFFFAOYSA-N
MW477.98 g/mol
LogP2.03
Rot. Bonds8

About 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide

4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide (PubChem CID 18770649) has the molecular formula C20H24ClN7O3S and a molecular weight of 477.98 g/mol. Its IUPAC name is 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide
PubChem CID18770649
Molecular FormulaC20H24ClN7O3S
Molecular Weight477.98 g/mol
Exact Mass477.13
IUPAC Name4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide
SMILESCC(C)(CCS(N)(=O)=O)C(/N=C(/NC#N)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H24ClN7O3S/c1-20(2,9-11-32(23,30)31)18(27-17(29)14-5-7-15(21)8-6-14)28-19(25-13-22)26-16-4-3-10-24-12-16/h3-8,10,12,18H,9,11H2,1-2H3,(H,27,29)(H2,23,30,31)(H2,25,26,28)
InChIKeyQKQHYQRTAIIYFF-UHFFFAOYSA-N
XLogP2.03
TPSA162.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.98
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-hydroxy-2,2-dimethylpropyl]benzamide
CID 18770686
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-methoxy-2,2-dimethylbutyl]benzamide
CID 18770668
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-4-(dimethylamino)-2,2-dimethylbutyl]benzamide
CID 18770767
4-chloro-N-[(1R)-2,2-dichloro-1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 54582951
4-chloro-N-[(1S)-2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 91333617
4-bromo-N-[1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 91376987
4-chloro-N-[1-[(Z)-[(hydroxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 87797173
N-[2,2,2-trichloro-1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]ethyl]benzamide
CID 22953517
3-chloro-N-[2,2-dichloro-1-[[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]propyl]benzamide
CID 85331489
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-3-methylsulfanylpropyl]benzamide
CID 18770618
4-chloro-N-[1-[[(methoxyamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]benzamide
CID 73462619
N-[1-[(Z)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethylpropyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 10181463

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide?
The IUPAC name of 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide (CID 18770649) is 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide?
The canonical SMILES for 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide is CC(C)(CCS(N)(=O)=O)C(/N=C(/NC#N)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide?
The InChIKey is QKQHYQRTAIIYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN7O3S/c1-20(2,9-11-32(23,30)31)18(27-17(29)14-5-7-15(21)8-6-14)28-19(25-13-22)26-16-4-3-10-24-12-16/h3-8,10,12,18H,9,11H2,1-2H3,(H,27,29)(H2,23,30,31)(H2,25,26,28).
What are the key properties of 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide?
4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide has a molecular weight of 477.98 g/mol, XLogP of 2.03, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(E)-[(cyanoamino)-(pyridin-3-ylamino)methylidene]amino]-2,2-dimethyl-4-sulfamoylbutyl]benzamide is sourced from PubChem (CID 18770649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).