N-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide

C22H25N3O3S — CID 78853351

IUPACN-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC(C)N(Cc1ccc(C#N)cc1)C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O
InChIInChI=1S/C22H25N3O3S/c1-16(2)24(15-18-8-6-17(14-23)7-9-18)22(26)20-10-11-21-19(13-20)5-4-12-25(21)29(3,27)28/h6-11,13,16H,4-5,12,15H2,1-3H3
InChIKeyIBGMGDLLSRIBRM-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.32
Rot. Bonds5

About N-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide

N-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 78853351) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID78853351
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESCC(C)N(Cc1ccc(C#N)cc1)C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O
InChIInChI=1S/C22H25N3O3S/c1-16(2)24(15-18-8-6-17(14-23)7-9-18)22(26)20-10-11-21-19(13-20)5-4-12-25(21)29(3,27)28/h6-11,13,16H,4-5,12,15H2,1-3H3
InChIKeyIBGMGDLLSRIBRM-UHFFFAOYSA-N
XLogP3.32
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 78853351) is N-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide is CC(C)N(Cc1ccc(C#N)cc1)C(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is IBGMGDLLSRIBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-16(2)24(15-18-8-6-17(14-23)7-9-18)22(26)20-10-11-21-19(13-20)5-4-12-25(21)29(3,27)28/h6-11,13,16H,4-5,12,15H2,1-3H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide?
N-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-1-methylsulfonyl-N-propan-2-yl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 78853351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).