N-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide

C21H22N2O3S — CID 55975322

IUPACN-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H22N2O3S/c1-23(15-17-5-2-4-16(12-17)14-22)21(24)10-11-27(25,26)20-9-8-18-6-3-7-19(18)13-20/h2,4-5,8-9,12-13H,3,6-7,10-11,15H2,1H3
InChIKeyRJQLEGBGVASJGO-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.87
Rot. Bonds6

About N-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide

N-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide (PubChem CID 55975322) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide
PubChem CID55975322
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide
SMILESCN(Cc1cccc(C#N)c1)C(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H22N2O3S/c1-23(15-17-5-2-4-16(12-17)14-22)21(24)10-11-27(25,26)20-9-8-18-6-3-7-19(18)13-20/h2,4-5,8-9,12-13H,3,6-7,10-11,15H2,1H3
InChIKeyRJQLEGBGVASJGO-UHFFFAOYSA-N
XLogP2.87
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoyl-methylamino]propanoic acid
CID 119233149
N-[(3-cyanophenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-N-[2-(dimethylamino)ethyl]-4-oxobutanamide
CID 60622735
N-[(2,4-difluorophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide
CID 55688025
N-[(3-cyanophenyl)methyl]-N-prop-2-enyl-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 60600410
N-(2-anilino-2-oxoethyl)-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide
CID 55706970
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
N-[(3-cyanophenyl)methyl]-2-[(4-cyanophenyl)methylsulfonyl]-N-methylacetamide
CID 55761221
methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate
CID 43330679
1-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-1-prop-2-enylurea
CID 86864386
N-[(3-chlorophenyl)methyl]-N-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 9440257
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
N-benzyl-3-(3-chlorophenyl)sulfonyl-N-methylpropanamide
CID 110409524

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide (CID 55975322) is N-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide is CN(Cc1cccc(C#N)c1)C(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide?
The InChIKey is RJQLEGBGVASJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-23(15-17-5-2-4-16(12-17)14-22)21(24)10-11-27(25,26)20-9-8-18-6-3-7-19(18)13-20/h2,4-5,8-9,12-13H,3,6-7,10-11,15H2,1H3.
What are the key properties of N-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide?
N-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide has a molecular weight of 382.49 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylpropanamide is sourced from PubChem (CID 55975322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).