3-cyano-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenesulfonamide

C17H23N3O2S — CID 133320890

IUPAC3-cyano-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenesulfonamide
SMILESCC1(C)C2CCC1(C)C(Nc1ccc(S(N)(=O)=O)cc1C#N)C2
InChIInChI=1S/C17H23N3O2S/c1-16(2)12-6-7-17(16,3)15(9-12)20-14-5-4-13(23(19,21)22)8-11(14)10-18/h4-5,8,12,15,20H,6-7,9H2,1-3H3,(H2,19,21,22)
InChIKeyZUTRMUXMISWFHD-UHFFFAOYSA-N
MW333.46 g/mol
LogP2.83
Rot. Bonds3

About 3-cyano-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenesulfonamide

3-cyano-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenesulfonamide (PubChem CID 133320890) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 3-cyano-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenesulfonamide
PubChem CID133320890
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name3-cyano-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenesulfonamide
SMILESCC1(C)C2CCC1(C)C(Nc1ccc(S(N)(=O)=O)cc1C#N)C2
InChIInChI=1S/C17H23N3O2S/c1-16(2)12-6-7-17(16,3)15(9-12)20-14-5-4-13(23(19,21)22)8-11(14)10-18/h4-5,8,12,15,20H,6-7,9H2,1-3H3,(H2,19,21,22)
InChIKeyZUTRMUXMISWFHD-UHFFFAOYSA-N
XLogP2.83
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenesulfonamide?
The IUPAC name of 3-cyano-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenesulfonamide (CID 133320890) is 3-cyano-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenesulfonamide.
What is the SMILES notation for 3-cyano-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenesulfonamide?
The canonical SMILES for 3-cyano-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenesulfonamide is CC1(C)C2CCC1(C)C(Nc1ccc(S(N)(=O)=O)cc1C#N)C2.
What is the InChIKey of 3-cyano-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenesulfonamide?
The InChIKey is ZUTRMUXMISWFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-16(2)12-6-7-17(16,3)15(9-12)20-14-5-4-13(23(19,21)22)8-11(14)10-18/h4-5,8,12,15,20H,6-7,9H2,1-3H3,(H2,19,21,22).
What are the key properties of 3-cyano-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenesulfonamide?
3-cyano-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenesulfonamide has a molecular weight of 333.46 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]benzenesulfonamide is sourced from PubChem (CID 133320890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).