2,4-dichloro-N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide

C17H11Cl2N7O — CID 169344301

IUPAC2,4-dichloro-N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide
SMILESN#CC(=CNc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1nn[nH]n1
InChIInChI=1S/C17H11Cl2N7O/c18-11-4-5-14(15(19)6-11)17(27)22-13-3-1-2-12(7-13)21-9-10(8-20)16-23-25-26-24-16/h1-7,9,21H,(H,22,27)(H,23,24,25,26)
InChIKeyXDFAMOUBUBHYQP-UHFFFAOYSA-N
MW400.23 g/mol
LogP3.74
Rot. Bonds5

About 2,4-dichloro-N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide

2,4-dichloro-N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide (PubChem CID 169344301) has the molecular formula C17H11Cl2N7O and a molecular weight of 400.23 g/mol. Its IUPAC name is 2,4-dichloro-N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide
PubChem CID169344301
Molecular FormulaC17H11Cl2N7O
Molecular Weight400.23 g/mol
Exact Mass399.04
IUPAC Name2,4-dichloro-N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide
SMILESN#CC(=CNc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1nn[nH]n1
InChIInChI=1S/C17H11Cl2N7O/c18-11-4-5-14(15(19)6-11)17(27)22-13-3-1-2-12(7-13)21-9-10(8-20)16-23-25-26-24-16/h1-7,9,21H,(H,22,27)(H,23,24,25,26)
InChIKeyXDFAMOUBUBHYQP-UHFFFAOYSA-N
XLogP3.74
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzamide
CID 169346329
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide
CID 169342731
2,4-dichloro-N-[3-(2,2-dicyanoethenylamino)phenyl]benzamide
CID 168543040
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]furan-2-carboxamide
CID 169343785
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-2-phenylacetamide
CID 169343177
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]pentanamide
CID 169345200
3-[3-(3,4-dichlorophenyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344292
tert-butyl N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]carbamate
CID 169342388
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(3-methoxyphenyl)benzamide
CID 169343294
3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-(2,6-dimethylphenyl)benzamide
CID 169343133
3-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]prop-2-enoic acid
CID 169344039
methyl 2-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]acetate
CID 169342777

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide (CID 169344301) is 2,4-dichloro-N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide is N#CC(=CNc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1nn[nH]n1.
What is the InChIKey of 2,4-dichloro-N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide?
The InChIKey is XDFAMOUBUBHYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N7O/c18-11-4-5-14(15(19)6-11)17(27)22-13-3-1-2-12(7-13)21-9-10(8-20)16-23-25-26-24-16/h1-7,9,21H,(H,22,27)(H,23,24,25,26).
What are the key properties of 2,4-dichloro-N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide?
2,4-dichloro-N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide has a molecular weight of 400.23 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]benzamide is sourced from PubChem (CID 169344301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).