(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide

C22H27ClN2O3S — CID 125077284

IUPAC(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide
SMILESCc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C22H27ClN2O3S/c1-14-8-11-20(13-21(14)23)25(29(4,27)28)16(3)22(26)24-15(2)18-10-9-17-6-5-7-19(17)12-18/h8-13,15-16H,5-7H2,1-4H3,(H,24,26)/t15-,16+/m0/s1
InChIKeyAFHZKQGDFRDNRR-JKSUJKDBSA-N
MW434.99 g/mol
LogP4.17
Rot. Bonds6

About (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide

(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide (PubChem CID 125077284) has the molecular formula C22H27ClN2O3S and a molecular weight of 434.99 g/mol. Its IUPAC name is (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide
PubChem CID125077284
Molecular FormulaC22H27ClN2O3S
Molecular Weight434.99 g/mol
Exact Mass434.14
IUPAC Name(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide
SMILESCc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C22H27ClN2O3S/c1-14-8-11-20(13-21(14)23)25(29(4,27)28)16(3)22(26)24-15(2)18-10-9-17-6-5-7-19(17)12-18/h8-13,15-16H,5-7H2,1-4H3,(H,24,26)/t15-,16+/m0/s1
InChIKeyAFHZKQGDFRDNRR-JKSUJKDBSA-N
XLogP4.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125081372
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 133190601
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 125064120
(2R)-2-(4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 125064121
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 133190888
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 133188841
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 125044115
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 125063586
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 125063814
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide
CID 125042407
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide
CID 125077340
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-2-(2-fluoro-N-methylsulfonylanilino)propanamide
CID 133185873

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide?
The IUPAC name of (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide (CID 125077284) is (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide?
The canonical SMILES for (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide is Cc1ccc(N([C@H](C)C(=O)N[C@@H](C)c2ccc3c(c2)CCC3)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide?
The InChIKey is AFHZKQGDFRDNRR-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H27ClN2O3S/c1-14-8-11-20(13-21(14)23)25(29(4,27)28)16(3)22(26)24-15(2)18-10-9-17-6-5-7-19(17)12-18/h8-13,15-16H,5-7H2,1-4H3,(H,24,26)/t15-,16+/m0/s1.
What are the key properties of (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide?
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide has a molecular weight of 434.99 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]propanamide is sourced from PubChem (CID 125077284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).