N-[4-[[(8-ethyl-2-oxochromen-6-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide

C22H26N2O4S — CID 59549610

IUPACN-[4-[[(8-ethyl-2-oxochromen-6-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCCc1cc(NCc2ccc(NS(=O)(=O)C(C)(C)C)cc2)cc2ccc(=O)oc12
InChIInChI=1S/C22H26N2O4S/c1-5-16-12-19(13-17-8-11-20(25)28-21(16)17)23-14-15-6-9-18(10-7-15)24-29(26,27)22(2,3)4/h6-13,23-24H,5,14H2,1-4H3
InChIKeyBZXJXEIGPOFAAZ-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.51
Rot. Bonds6

About N-[4-[[(8-ethyl-2-oxochromen-6-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide

N-[4-[[(8-ethyl-2-oxochromen-6-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 59549610) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[4-[[(8-ethyl-2-oxochromen-6-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[[(8-ethyl-2-oxochromen-6-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide
PubChem CID59549610
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[4-[[(8-ethyl-2-oxochromen-6-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide
SMILESCCc1cc(NCc2ccc(NS(=O)(=O)C(C)(C)C)cc2)cc2ccc(=O)oc12
InChIInChI=1S/C22H26N2O4S/c1-5-16-12-19(13-17-8-11-20(25)28-21(16)17)23-14-15-6-9-18(10-7-15)24-29(26,27)22(2,3)4/h6-13,23-24H,5,14H2,1-4H3
InChIKeyBZXJXEIGPOFAAZ-UHFFFAOYSA-N
XLogP4.51
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(8-ethyl-2-oxochromen-6-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[4-[[(8-ethyl-2-oxochromen-6-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide (CID 59549610) is N-[4-[[(8-ethyl-2-oxochromen-6-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[4-[[(8-ethyl-2-oxochromen-6-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[4-[[(8-ethyl-2-oxochromen-6-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide is CCc1cc(NCc2ccc(NS(=O)(=O)C(C)(C)C)cc2)cc2ccc(=O)oc12.
What is the InChIKey of N-[4-[[(8-ethyl-2-oxochromen-6-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is BZXJXEIGPOFAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-5-16-12-19(13-17-8-11-20(25)28-21(16)17)23-14-15-6-9-18(10-7-15)24-29(26,27)22(2,3)4/h6-13,23-24H,5,14H2,1-4H3.
What are the key properties of N-[4-[[(8-ethyl-2-oxochromen-6-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide?
N-[4-[[(8-ethyl-2-oxochromen-6-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 414.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(8-ethyl-2-oxochromen-6-yl)amino]methyl]phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 59549610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).