N-[(1R)-1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]-2-methylpropane-2-sulfinamide

C23H27NO3S — CID 170671122

IUPACN-[(1R)-1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]-2-methylpropane-2-sulfinamide
SMILES[2H][C@](C)(NS(=O)C(C)(C)C)c1cc(C)cc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C23H27NO3S/c1-14-12-18(16(3)24-28(26)23(4,5)6)22-19(13-14)20(25)15(2)21(27-22)17-10-8-7-9-11-17/h7-13,16,24H,1-6H3/t16-,28?/m1/s1/i16D
InChIKeyDTVWZZNVGXOMEA-MBCKPGOUSA-N
MW398.55 g/mol
LogP5.19
Rot. Bonds4

About N-[(1R)-1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]-2-methylpropane-2-sulfinamide

N-[(1R)-1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 170671122) has the molecular formula C23H27NO3S and a molecular weight of 398.55 g/mol. Its IUPAC name is N-[(1R)-1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R)-1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID170671122
Molecular FormulaC23H27NO3S
Molecular Weight398.55 g/mol
Exact Mass398.18
IUPAC NameN-[(1R)-1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]-2-methylpropane-2-sulfinamide
SMILES[2H][C@](C)(NS(=O)C(C)(C)C)c1cc(C)cc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C23H27NO3S/c1-14-12-18(16(3)24-28(26)23(4,5)6)22-19(13-14)20(25)15(2)21(27-22)17-10-8-7-9-11-17/h7-13,16,24H,1-6H3/t16-,28?/m1/s1/i16D
InChIKeyDTVWZZNVGXOMEA-MBCKPGOUSA-N
XLogP5.19
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R)-1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]-2-methylpropane-2-sulfinamide (CID 170671122) is N-[(1R)-1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R)-1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R)-1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]-2-methylpropane-2-sulfinamide is [2H][C@](C)(NS(=O)C(C)(C)C)c1cc(C)cc2c(=O)c(C)c(-c3ccccc3)oc12.
What is the InChIKey of N-[(1R)-1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is DTVWZZNVGXOMEA-MBCKPGOUSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-14-12-18(16(3)24-28(26)23(4,5)6)22-19(13-14)20(25)15(2)21(27-22)17-10-8-7-9-11-17/h7-13,16,24H,1-6H3/t16-,28?/m1/s1/i16D.
What are the key properties of N-[(1R)-1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]-2-methylpropane-2-sulfinamide?
N-[(1R)-1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 398.55 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-deuterio-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170671122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).