N-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]sulfinylacetamide

C27H26N2O4S — CID 169269951

IUPACN-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]sulfinylacetamide
SMILESCC(=O)NS(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C27H26N2O4S/c1-16-14-21(18(3)28-23-12-8-9-13-24(23)34(32)29-19(4)30)27-22(15-16)25(31)17(2)26(33-27)20-10-6-5-7-11-20/h5-15,18,28H,1-4H3,(H,29,30)
InChIKeyABJIQXURLNYGMW-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.41
Rot. Bonds6

About N-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]sulfinylacetamide

N-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]sulfinylacetamide (PubChem CID 169269951) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]sulfinylacetamide.

Molecular Properties

Compound NameN-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]sulfinylacetamide
PubChem CID169269951
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC NameN-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]sulfinylacetamide
SMILESCC(=O)NS(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C27H26N2O4S/c1-16-14-21(18(3)28-23-12-8-9-13-24(23)34(32)29-19(4)30)27-22(15-16)25(31)17(2)26(33-27)20-10-6-5-7-11-20/h5-15,18,28H,1-4H3,(H,29,30)
InChIKeyABJIQXURLNYGMW-UHFFFAOYSA-N
XLogP5.41
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,6-dimethyl-8-[(1R)-1-(2-methylanilino)ethyl]-2-phenylchromen-4-one
CID 169269773
8-[1-(2-bromoanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269250
3,6-dimethyl-2-phenyl-8-[1-[2-(2,2,2-trifluoro-1-hydroxyethyl)anilino]ethyl]chromen-4-one
CID 169269536
tert-butyl 2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoate
CID 169270172
2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-N,N-diethylbenzamide
CID 169270128
8-[1-[(2-fluoro-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270678
3-chloro-6-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]-2-fluorobenzoic acid
CID 166111398
3,6-dimethyl-2-phenyl-8-[(1R)-1-[2-(2-trimethylsilylethynyl)anilino]ethyl]chromen-4-one
CID 169269046
8-[(1R)-1-(2-dimethoxyphosphorylanilino)ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169270405
N-cyclopentyl-3-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]pyridine-2-carboxamide
CID 169270069
8-[(1R)-1-[[2-(difluoromethyl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-phenylchromen-4-one
CID 169269764
5-cyano-2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]benzoic acid
CID 166589419

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]sulfinylacetamide?
The IUPAC name of N-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]sulfinylacetamide (CID 169269951) is N-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]sulfinylacetamide.
What is the SMILES notation for N-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]sulfinylacetamide?
The canonical SMILES for N-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]sulfinylacetamide is CC(=O)NS(=O)c1ccccc1NC(C)c1cc(C)cc2c(=O)c(C)c(-c3ccccc3)oc12.
What is the InChIKey of N-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]sulfinylacetamide?
The InChIKey is ABJIQXURLNYGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-16-14-21(18(3)28-23-12-8-9-13-24(23)34(32)29-19(4)30)27-22(15-16)25(31)17(2)26(33-27)20-10-6-5-7-11-20/h5-15,18,28H,1-4H3,(H,29,30).
What are the key properties of N-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]sulfinylacetamide?
N-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]sulfinylacetamide has a molecular weight of 474.58 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethylamino]phenyl]sulfinylacetamide is sourced from PubChem (CID 169269951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).