4-[3-[2-(aminomethyl)phenyl]-4-formyl-4H-chromen-2-yl]benzenesulfonamide

C23H20N2O4S — CID 174363991

IUPAC4-[3-[2-(aminomethyl)phenyl]-4-formyl-4H-chromen-2-yl]benzenesulfonamide
SMILESNCc1ccccc1C1=C(c2ccc(S(N)(=O)=O)cc2)Oc2ccccc2C1C=O
InChIInChI=1S/C23H20N2O4S/c24-13-16-5-1-2-6-18(16)22-20(14-26)19-7-3-4-8-21(19)29-23(22)15-9-11-17(12-10-15)30(25,27)28/h1-12,14,20H,13,24H2,(H2,25,27,28)
InChIKeyYCAFLHIPEHYQGE-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.04
Rot. Bonds5

About 4-[3-[2-(aminomethyl)phenyl]-4-formyl-4H-chromen-2-yl]benzenesulfonamide

4-[3-[2-(aminomethyl)phenyl]-4-formyl-4H-chromen-2-yl]benzenesulfonamide (PubChem CID 174363991) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-[3-[2-(aminomethyl)phenyl]-4-formyl-4H-chromen-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[2-(aminomethyl)phenyl]-4-formyl-4H-chromen-2-yl]benzenesulfonamide
PubChem CID174363991
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name4-[3-[2-(aminomethyl)phenyl]-4-formyl-4H-chromen-2-yl]benzenesulfonamide
SMILESNCc1ccccc1C1=C(c2ccc(S(N)(=O)=O)cc2)Oc2ccccc2C1C=O
InChIInChI=1S/C23H20N2O4S/c24-13-16-5-1-2-6-18(16)22-20(14-26)19-7-3-4-8-21(19)29-23(22)15-9-11-17(12-10-15)30(25,27)28/h1-12,14,20H,13,24H2,(H2,25,27,28)
InChIKeyYCAFLHIPEHYQGE-UHFFFAOYSA-N
XLogP3.04
TPSA112.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(aminomethyl)phenyl]-4-formyl-4H-chromen-2-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[2-(aminomethyl)phenyl]-4-formyl-4H-chromen-2-yl]benzenesulfonamide (CID 174363991) is 4-[3-[2-(aminomethyl)phenyl]-4-formyl-4H-chromen-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[2-(aminomethyl)phenyl]-4-formyl-4H-chromen-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[2-(aminomethyl)phenyl]-4-formyl-4H-chromen-2-yl]benzenesulfonamide is NCc1ccccc1C1=C(c2ccc(S(N)(=O)=O)cc2)Oc2ccccc2C1C=O.
What is the InChIKey of 4-[3-[2-(aminomethyl)phenyl]-4-formyl-4H-chromen-2-yl]benzenesulfonamide?
The InChIKey is YCAFLHIPEHYQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c24-13-16-5-1-2-6-18(16)22-20(14-26)19-7-3-4-8-21(19)29-23(22)15-9-11-17(12-10-15)30(25,27)28/h1-12,14,20H,13,24H2,(H2,25,27,28).
What are the key properties of 4-[3-[2-(aminomethyl)phenyl]-4-formyl-4H-chromen-2-yl]benzenesulfonamide?
4-[3-[2-(aminomethyl)phenyl]-4-formyl-4H-chromen-2-yl]benzenesulfonamide has a molecular weight of 420.49 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(aminomethyl)phenyl]-4-formyl-4H-chromen-2-yl]benzenesulfonamide is sourced from PubChem (CID 174363991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).