N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-(2-cyano-6-methylphenyl)benzenesulfonamide

C22H26N6O2S — CID 162435249

IUPACN-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-(2-cyano-6-methylphenyl)benzenesulfonamide
SMILESCc1cccc(C#N)c1-c1ccc(S(=O)(=O)NCCN2CCC(CN=[N+]=[N-])CC2)cc1
InChIInChI=1S/C22H26N6O2S/c1-17-3-2-4-20(15-23)22(17)19-5-7-21(8-6-19)31(29,30)26-11-14-28-12-9-18(10-13-28)16-25-27-24/h2-8,18,26H,9-14,16H2,1H3
InChIKeyQYVGHEVHDBGTIW-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.83
Rot. Bonds8

About N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-(2-cyano-6-methylphenyl)benzenesulfonamide

N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-(2-cyano-6-methylphenyl)benzenesulfonamide (PubChem CID 162435249) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-(2-cyano-6-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-(2-cyano-6-methylphenyl)benzenesulfonamide
PubChem CID162435249
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC NameN-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-(2-cyano-6-methylphenyl)benzenesulfonamide
SMILESCc1cccc(C#N)c1-c1ccc(S(=O)(=O)NCCN2CCC(CN=[N+]=[N-])CC2)cc1
InChIInChI=1S/C22H26N6O2S/c1-17-3-2-4-20(15-23)22(17)19-5-7-21(8-6-19)31(29,30)26-11-14-28-12-9-18(10-13-28)16-25-27-24/h2-8,18,26H,9-14,16H2,1H3
InChIKeyQYVGHEVHDBGTIW-UHFFFAOYSA-N
XLogP3.83
TPSA121.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-(2-cyano-6-methylphenyl)benzenesulfonamide?
The IUPAC name of N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-(2-cyano-6-methylphenyl)benzenesulfonamide (CID 162435249) is N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-(2-cyano-6-methylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-(2-cyano-6-methylphenyl)benzenesulfonamide?
The canonical SMILES for N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-(2-cyano-6-methylphenyl)benzenesulfonamide is Cc1cccc(C#N)c1-c1ccc(S(=O)(=O)NCCN2CCC(CN=[N+]=[N-])CC2)cc1.
What is the InChIKey of N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-(2-cyano-6-methylphenyl)benzenesulfonamide?
The InChIKey is QYVGHEVHDBGTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-17-3-2-4-20(15-23)22(17)19-5-7-21(8-6-19)31(29,30)26-11-14-28-12-9-18(10-13-28)16-25-27-24/h2-8,18,26H,9-14,16H2,1H3.
What are the key properties of N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-(2-cyano-6-methylphenyl)benzenesulfonamide?
N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-(2-cyano-6-methylphenyl)benzenesulfonamide has a molecular weight of 438.56 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(azidomethyl)piperidin-1-yl]ethyl]-4-(2-cyano-6-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 162435249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).