4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide

C25H23N7O3S — CID 59690338

IUPAC4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(S(=O)(=O)c2cccc3nonc23)C(c2ccccc2)C1
InChIInChI=1S/C25H23N7O3S/c1-18-8-5-6-11-20(18)28-25(27-17-26)31-14-15-32(22(16-31)19-9-3-2-4-10-19)36(33,34)23-13-7-12-21-24(23)30-35-29-21/h2-13,22H,14-16H2,1H3,(H,27,28)
InChIKeyDPHGEQXTYOLMKU-UHFFFAOYSA-N
MW501.57 g/mol
LogP3.34
Rot. Bonds4

About 4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide

4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide (PubChem CID 59690338) has the molecular formula C25H23N7O3S and a molecular weight of 501.57 g/mol. Its IUPAC name is 4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
PubChem CID59690338
Molecular FormulaC25H23N7O3S
Molecular Weight501.57 g/mol
Exact Mass501.16
IUPAC Name4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide
SMILESCc1ccccc1/N=C(\NC#N)N1CCN(S(=O)(=O)c2cccc3nonc23)C(c2ccccc2)C1
InChIInChI=1S/C25H23N7O3S/c1-18-8-5-6-11-20(18)28-25(27-17-26)31-14-15-32(22(16-31)19-9-3-2-4-10-19)36(33,34)23-13-7-12-21-24(23)30-35-29-21/h2-13,22H,14-16H2,1H3,(H,27,28)
InChIKeyDPHGEQXTYOLMKU-UHFFFAOYSA-N
XLogP3.34
TPSA127.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.57
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
The IUPAC name of 4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide (CID 59690338) is 4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
The canonical SMILES for 4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide is Cc1ccccc1/N=C(\NC#N)N1CCN(S(=O)(=O)c2cccc3nonc23)C(c2ccccc2)C1.
What is the InChIKey of 4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
The InChIKey is DPHGEQXTYOLMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3S/c1-18-8-5-6-11-20(18)28-25(27-17-26)31-14-15-32(22(16-31)19-9-3-2-4-10-19)36(33,34)23-13-7-12-21-24(23)30-35-29-21/h2-13,22H,14-16H2,1H3,(H,27,28).
What are the key properties of 4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide?
4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide has a molecular weight of 501.57 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cyano-N'-(2-methylphenyl)-3-phenylpiperazine-1-carboximidamide is sourced from PubChem (CID 59690338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).