N-[[2-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]phenyl]methyl]methanesulfonamide

C26H27N3O4S — CID 174171490

IUPACN-[[2-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]phenyl]methyl]methanesulfonamide
SMILESCc1cc(C(C)Nc2ccccc2CNS(C)(=O)=O)c2oc(-c3cccnc3)c(C)c(=O)c2c1
InChIInChI=1S/C26H27N3O4S/c1-16-12-21(18(3)29-23-10-6-5-8-19(23)15-28-34(4,31)32)26-22(13-16)24(30)17(2)25(33-26)20-9-7-11-27-14-20/h5-14,18,28-29H,15H2,1-4H3
InChIKeyQKKWNZVUYAXFQB-UHFFFAOYSA-N
MW477.59 g/mol
LogP4.69
Rot. Bonds7

About N-[[2-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]phenyl]methyl]methanesulfonamide

N-[[2-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]phenyl]methyl]methanesulfonamide (PubChem CID 174171490) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[[2-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[2-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]phenyl]methyl]methanesulfonamide
PubChem CID174171490
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC NameN-[[2-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]phenyl]methyl]methanesulfonamide
SMILESCc1cc(C(C)Nc2ccccc2CNS(C)(=O)=O)c2oc(-c3cccnc3)c(C)c(=O)c2c1
InChIInChI=1S/C26H27N3O4S/c1-16-12-21(18(3)29-23-10-6-5-8-19(23)15-28-34(4,31)32)26-22(13-16)24(30)17(2)25(33-26)20-9-7-11-27-14-20/h5-14,18,28-29H,15H2,1-4H3
InChIKeyQKKWNZVUYAXFQB-UHFFFAOYSA-N
XLogP4.69
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[2-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]phenyl]methyl]methanesulfonamide (CID 174171490) is N-[[2-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[2-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[2-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]phenyl]methyl]methanesulfonamide is Cc1cc(C(C)Nc2ccccc2CNS(C)(=O)=O)c2oc(-c3cccnc3)c(C)c(=O)c2c1.
What is the InChIKey of N-[[2-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]phenyl]methyl]methanesulfonamide?
The InChIKey is QKKWNZVUYAXFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-16-12-21(18(3)29-23-10-6-5-8-19(23)15-28-34(4,31)32)26-22(13-16)24(30)17(2)25(33-26)20-9-7-11-27-14-20/h5-14,18,28-29H,15H2,1-4H3.
What are the key properties of N-[[2-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]phenyl]methyl]methanesulfonamide?
N-[[2-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]phenyl]methyl]methanesulfonamide has a molecular weight of 477.59 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 174171490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).