N-tert-butyl-2-[4-[(3E)-5-cyano-6-methylhepta-1,3,5-trien-3-yl]-3-fluorophenyl]benzenesulfonamide

C25H27FN2O2S — CID 137396010

IUPACN-tert-butyl-2-[4-[(3E)-5-cyano-6-methylhepta-1,3,5-trien-3-yl]-3-fluorophenyl]benzenesulfonamide
SMILESC=C/C(=C\C(C#N)=C(C)C)c1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1F
InChIInChI=1S/C25H27FN2O2S/c1-7-18(14-20(16-27)17(2)3)21-13-12-19(15-23(21)26)22-10-8-9-11-24(22)31(29,30)28-25(4,5)6/h7-15,28H,1H2,2-6H3/b18-14+
InChIKeyKDHLMTLNWHNMED-NBVRZTHBSA-N
MW438.57 g/mol
LogP6.00
Rot. Bonds6

About N-tert-butyl-2-[4-[(3E)-5-cyano-6-methylhepta-1,3,5-trien-3-yl]-3-fluorophenyl]benzenesulfonamide

N-tert-butyl-2-[4-[(3E)-5-cyano-6-methylhepta-1,3,5-trien-3-yl]-3-fluorophenyl]benzenesulfonamide (PubChem CID 137396010) has the molecular formula C25H27FN2O2S and a molecular weight of 438.57 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(3E)-5-cyano-6-methylhepta-1,3,5-trien-3-yl]-3-fluorophenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[(3E)-5-cyano-6-methylhepta-1,3,5-trien-3-yl]-3-fluorophenyl]benzenesulfonamide
PubChem CID137396010
Molecular FormulaC25H27FN2O2S
Molecular Weight438.57 g/mol
Exact Mass438.18
IUPAC NameN-tert-butyl-2-[4-[(3E)-5-cyano-6-methylhepta-1,3,5-trien-3-yl]-3-fluorophenyl]benzenesulfonamide
SMILESC=C/C(=C\C(C#N)=C(C)C)c1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1F
InChIInChI=1S/C25H27FN2O2S/c1-7-18(14-20(16-27)17(2)3)21-13-12-19(15-23(21)26)22-10-8-9-11-24(22)31(29,30)28-25(4,5)6/h7-15,28H,1H2,2-6H3/b18-14+
InChIKeyKDHLMTLNWHNMED-NBVRZTHBSA-N
XLogP6.00
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[(3E)-5-cyano-6-methylhepta-1,3,5-trien-3-yl]-3-fluorophenyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[4-[(3E)-5-cyano-6-methylhepta-1,3,5-trien-3-yl]-3-fluorophenyl]benzenesulfonamide (CID 137396010) is N-tert-butyl-2-[4-[(3E)-5-cyano-6-methylhepta-1,3,5-trien-3-yl]-3-fluorophenyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[4-[(3E)-5-cyano-6-methylhepta-1,3,5-trien-3-yl]-3-fluorophenyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[4-[(3E)-5-cyano-6-methylhepta-1,3,5-trien-3-yl]-3-fluorophenyl]benzenesulfonamide is C=C/C(=C\C(C#N)=C(C)C)c1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1F.
What is the InChIKey of N-tert-butyl-2-[4-[(3E)-5-cyano-6-methylhepta-1,3,5-trien-3-yl]-3-fluorophenyl]benzenesulfonamide?
The InChIKey is KDHLMTLNWHNMED-NBVRZTHBSA-N. The full InChI is InChI=1S/C25H27FN2O2S/c1-7-18(14-20(16-27)17(2)3)21-13-12-19(15-23(21)26)22-10-8-9-11-24(22)31(29,30)28-25(4,5)6/h7-15,28H,1H2,2-6H3/b18-14+.
What are the key properties of N-tert-butyl-2-[4-[(3E)-5-cyano-6-methylhepta-1,3,5-trien-3-yl]-3-fluorophenyl]benzenesulfonamide?
N-tert-butyl-2-[4-[(3E)-5-cyano-6-methylhepta-1,3,5-trien-3-yl]-3-fluorophenyl]benzenesulfonamide has a molecular weight of 438.57 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[(3E)-5-cyano-6-methylhepta-1,3,5-trien-3-yl]-3-fluorophenyl]benzenesulfonamide is sourced from PubChem (CID 137396010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).