(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide

C23H30N2O6S — CID 125063620

IUPAC(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccc(N([C@@H](CC)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C23H30N2O6S/c1-5-20(25(32(4,27)28)18-8-10-19(11-9-18)29-6-2)23(26)24-16(3)17-7-12-21-22(15-17)31-14-13-30-21/h7-12,15-16,20H,5-6,13-14H2,1-4H3,(H,24,26)/t16-,20+/m1/s1
InChIKeyQVQAMGFYSNUUQP-UZLBHIALSA-N
MW462.57 g/mol
LogP3.28
Rot. Bonds9

About (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide

(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide (PubChem CID 125063620) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
PubChem CID125063620
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Name(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
SMILESCCOc1ccc(N([C@@H](CC)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1
InChIInChI=1S/C23H30N2O6S/c1-5-20(25(32(4,27)28)18-8-10-19(11-9-18)29-6-2)23(26)24-16(3)17-7-12-21-22(15-17)31-14-13-30-21/h7-12,15-16,20H,5-6,13-14H2,1-4H3,(H,24,26)/t16-,20+/m1/s1
InChIKeyQVQAMGFYSNUUQP-UZLBHIALSA-N
XLogP3.28
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide
CID 43905709
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
CID 133230538
(2R)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-methylsulfonylanilino)butanamide
CID 94027434
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28567324
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 125044200
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
CID 133230542
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethoxyphenyl)ethyl]butanamide
CID 28575528
N-(1,3-benzodioxol-5-yl)-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 132666195
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide
CID 125063811
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 133230384
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 93172695
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]butanamide
CID 93172697

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide (CID 125063620) is (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide is CCOc1ccc(N([C@@H](CC)C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1.
What is the InChIKey of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is QVQAMGFYSNUUQP-UZLBHIALSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-5-20(25(32(4,27)28)18-8-10-19(11-9-18)29-6-2)23(26)24-16(3)17-7-12-21-22(15-17)31-14-13-30-21/h7-12,15-16,20H,5-6,13-14H2,1-4H3,(H,24,26)/t16-,20+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide?
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 462.57 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125063620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).