N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-1-methylsulfonylazetidine-3-carboxamide

C24H31N3O3S — CID 170575925

IUPACN-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-1-methylsulfonylazetidine-3-carboxamide
SMILESCN(Cc1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(=O)C1CN(S(C)(=O)=O)C1
InChIInChI=1S/C24H31N3O3S/c1-24(2)21-8-6-5-7-18(21)13-22(24)25-20-11-9-17(10-12-20)14-26(3)23(28)19-15-27(16-19)31(4,29)30/h5-12,19,22,25H,13-16H2,1-4H3
InChIKeyLCMOULJOVBQRCK-UHFFFAOYSA-N
MW441.60 g/mol
LogP2.85
Rot. Bonds6

About N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-1-methylsulfonylazetidine-3-carboxamide

N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-1-methylsulfonylazetidine-3-carboxamide (PubChem CID 170575925) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-1-methylsulfonylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-1-methylsulfonylazetidine-3-carboxamide
PubChem CID170575925
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC NameN-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-1-methylsulfonylazetidine-3-carboxamide
SMILESCN(Cc1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(=O)C1CN(S(C)(=O)=O)C1
InChIInChI=1S/C24H31N3O3S/c1-24(2)21-8-6-5-7-18(21)13-22(24)25-20-11-9-17(10-12-20)14-26(3)23(28)19-15-27(16-19)31(4,29)30/h5-12,19,22,25H,13-16H2,1-4H3
InChIKeyLCMOULJOVBQRCK-UHFFFAOYSA-N
XLogP2.85
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1-acetylazetidin-3-yl) N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylcarbamate
CID 170575967
3-acetamido-N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methylpropanamide
CID 170418651
N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(methylaminosulfanyl)propanamide
CID 170418802
N-[[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]methyl]-N,1-dimethylpiperidine-3-carboxamide
CID 170419106
N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-3-(2-oxopyrrolidin-1-yl)propanamide;fluoroform
CID 170576059
N-[[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-1-azaspiro[3.3]heptane-6-carboxamide
CID 170419210
N-[[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]methyl]-N-methyl-6-oxo-5-azaspiro[3.4]octane-2-carboxamide
CID 170419512
[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylcarbamic acid
CID 170331527
N-[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-N-methylthiane-4-carboxamide
CID 170330981
4-[[1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoic acid
CID 170330638
ethyl 4-[[(1S)-1-[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]-2,2,2-trifluoroethyl]-methylamino]-4-oxobutanoate
CID 170331365
N-[1-[5-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]-2-pyridinyl]-2,2,2-trifluoroethyl]-1-(2-hydroxyethyl)-N-methyl-1-azaspiro[3.3]heptane-6-carboxamide
CID 170331007

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-1-methylsulfonylazetidine-3-carboxamide?
The IUPAC name of N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-1-methylsulfonylazetidine-3-carboxamide (CID 170575925) is N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-1-methylsulfonylazetidine-3-carboxamide.
What is the SMILES notation for N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-1-methylsulfonylazetidine-3-carboxamide?
The canonical SMILES for N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-1-methylsulfonylazetidine-3-carboxamide is CN(Cc1ccc(NC2Cc3ccccc3C2(C)C)cc1)C(=O)C1CN(S(C)(=O)=O)C1.
What is the InChIKey of N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-1-methylsulfonylazetidine-3-carboxamide?
The InChIKey is LCMOULJOVBQRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-24(2)21-8-6-5-7-18(21)13-22(24)25-20-11-9-17(10-12-20)14-26(3)23(28)19-15-27(16-19)31(4,29)30/h5-12,19,22,25H,13-16H2,1-4H3.
What are the key properties of N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-1-methylsulfonylazetidine-3-carboxamide?
N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-1-methylsulfonylazetidine-3-carboxamide has a molecular weight of 441.60 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3,3-dimethyl-1,2-dihydroinden-2-yl)amino]phenyl]methyl]-N-methyl-1-methylsulfonylazetidine-3-carboxamide is sourced from PubChem (CID 170575925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).