N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide

C23H30N2O4S — CID 125087258

IUPACN-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1cccc(N(CCCC(=O)N[C@H](C)c2ccc3c(c2)CCC3)S(C)(=O)=O)c1
InChIInChI=1S/C23H30N2O4S/c1-17(19-13-12-18-7-4-8-20(18)15-19)24-23(26)11-6-14-25(30(3,27)28)21-9-5-10-22(16-21)29-2/h5,9-10,12-13,15-17H,4,6-8,11,14H2,1-3H3,(H,24,26)/t17-/m1/s1
InChIKeyXIBHPXUTVTWTPY-QGZVFWFLSA-N
MW430.57 g/mol
LogP3.61
Rot. Bonds9

About N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide

N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 125087258) has the molecular formula C23H30N2O4S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID125087258
Molecular FormulaC23H30N2O4S
Molecular Weight430.57 g/mol
Exact Mass430.19
IUPAC NameN-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1cccc(N(CCCC(=O)N[C@H](C)c2ccc3c(c2)CCC3)S(C)(=O)=O)c1
InChIInChI=1S/C23H30N2O4S/c1-17(19-13-12-18-7-4-8-20(18)15-19)24-23(26)11-6-14-25(30(3,27)28)21-9-5-10-22(16-21)29-2/h5,9-10,12-13,15-17H,4,6-8,11,14H2,1-3H3,(H,24,26)/t17-/m1/s1
InChIKeyXIBHPXUTVTWTPY-QGZVFWFLSA-N
XLogP3.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190913
4-(3-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190834
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide
CID 125078061
4-(3-methoxy-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288264
4-(4-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190835
4-(3-methyl-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide
CID 133191616
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
CID 125083696
4-(3-methoxy-N-methylsulfonylanilino)-N-[(2R)-1-phenoxypropan-2-yl]butanamide
CID 125057323
4-(3-methoxy-N-methylsulfonylanilino)-N-(1-phenoxypropan-2-yl)butanamide
CID 133184345
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188156
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190655
4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 94019283

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide (CID 125087258) is N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide is COc1cccc(N(CCCC(=O)N[C@H](C)c2ccc3c(c2)CCC3)S(C)(=O)=O)c1.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is XIBHPXUTVTWTPY-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H30N2O4S/c1-17(19-13-12-18-7-4-8-20(18)15-19)24-23(26)11-6-14-25(30(3,27)28)21-9-5-10-22(16-21)29-2/h5,9-10,12-13,15-17H,4,6-8,11,14H2,1-3H3,(H,24,26)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 430.57 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125087258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).