2-cyano-N-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl]benzenesulfinamide

C30H34N2O3S — CID 155373252

IUPAC2-cyano-N-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl]benzenesulfinamide
SMILESCc1cc(NS(=O)c2ccccc2C#N)c(C)c(C(C)OC(C)(C)C)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C30H34N2O3S/c1-19-16-25(32-36(33)27-12-8-7-10-24(27)18-31)20(2)29(21(3)35-30(4,5)6)28(19)23-13-14-26-22(17-23)11-9-15-34-26/h7-8,10,12-14,16-17,21,32H,9,11,15H2,1-6H3
InChIKeyXLTIIMWNBBOLPM-UHFFFAOYSA-N
MW502.68 g/mol
LogP7.18
Rot. Bonds6

About 2-cyano-N-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl]benzenesulfinamide

2-cyano-N-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl]benzenesulfinamide (PubChem CID 155373252) has the molecular formula C30H34N2O3S and a molecular weight of 502.68 g/mol. Its IUPAC name is 2-cyano-N-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl]benzenesulfinamide.

Molecular Properties

Compound Name2-cyano-N-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl]benzenesulfinamide
PubChem CID155373252
Molecular FormulaC30H34N2O3S
Molecular Weight502.68 g/mol
Exact Mass502.23
IUPAC Name2-cyano-N-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl]benzenesulfinamide
SMILESCc1cc(NS(=O)c2ccccc2C#N)c(C)c(C(C)OC(C)(C)C)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C30H34N2O3S/c1-19-16-25(32-36(33)27-12-8-7-10-24(27)18-31)20(2)29(21(3)35-30(4,5)6)28(19)23-13-14-26-22(17-23)11-9-15-34-26/h7-8,10,12-14,16-17,21,32H,9,11,15H2,1-6H3
InChIKeyXLTIIMWNBBOLPM-UHFFFAOYSA-N
XLogP7.18
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.68
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl]benzenesulfinamide?
The IUPAC name of 2-cyano-N-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl]benzenesulfinamide (CID 155373252) is 2-cyano-N-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl]benzenesulfinamide.
What is the SMILES notation for 2-cyano-N-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl]benzenesulfinamide?
The canonical SMILES for 2-cyano-N-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl]benzenesulfinamide is Cc1cc(NS(=O)c2ccccc2C#N)c(C)c(C(C)OC(C)(C)C)c1-c1ccc2c(c1)CCCO2.
What is the InChIKey of 2-cyano-N-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl]benzenesulfinamide?
The InChIKey is XLTIIMWNBBOLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3S/c1-19-16-25(32-36(33)27-12-8-7-10-24(27)18-31)20(2)29(21(3)35-30(4,5)6)28(19)23-13-14-26-22(17-23)11-9-15-34-26/h7-8,10,12-14,16-17,21,32H,9,11,15H2,1-6H3.
What are the key properties of 2-cyano-N-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl]benzenesulfinamide?
2-cyano-N-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl]benzenesulfinamide has a molecular weight of 502.68 g/mol, XLogP of 7.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl]benzenesulfinamide is sourced from PubChem (CID 155373252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).