2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide

C21H24Cl2N2O5S — CID 133230538

IUPAC2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
SMILESCCC(C(=O)NC(C)c1ccc2c(c1)OCCO2)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H24Cl2N2O5S/c1-4-18(25(31(3,27)28)17-11-15(22)10-16(23)12-17)21(26)24-13(2)14-5-6-19-20(9-14)30-8-7-29-19/h5-6,9-13,18H,4,7-8H2,1-3H3,(H,24,26)
InChIKeyJPPCZPWJKISOPN-UHFFFAOYSA-N
MW487.41 g/mol
LogP4.19
Rot. Bonds7

About 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide

2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide (PubChem CID 133230538) has the molecular formula C21H24Cl2N2O5S and a molecular weight of 487.41 g/mol. Its IUPAC name is 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide.

Molecular Properties

Compound Name2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
PubChem CID133230538
Molecular FormulaC21H24Cl2N2O5S
Molecular Weight487.41 g/mol
Exact Mass486.08
IUPAC Name2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
SMILESCCC(C(=O)NC(C)c1ccc2c(c1)OCCO2)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C21H24Cl2N2O5S/c1-4-18(25(31(3,27)28)17-11-15(22)10-16(23)12-17)21(26)24-13(2)14-5-6-19-20(9-14)30-8-7-29-19/h5-6,9-13,18H,4,7-8H2,1-3H3,(H,24,26)
InChIKeyJPPCZPWJKISOPN-UHFFFAOYSA-N
XLogP4.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 125063135
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
CID 133230542
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125063620
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 132668683
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide
CID 125077340
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 125078900
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125064113
2-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 46741650
N-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 132673254
(2S)-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1R)-1-(4-ethylphenyl)ethyl]propanamide
CID 125053738
(2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride
CID 119270832
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 125063555

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide?
The IUPAC name of 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide (CID 133230538) is 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide.
What is the SMILES notation for 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide?
The canonical SMILES for 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide is CCC(C(=O)NC(C)c1ccc2c(c1)OCCO2)N(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide?
The InChIKey is JPPCZPWJKISOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O5S/c1-4-18(25(31(3,27)28)17-11-15(22)10-16(23)12-17)21(26)24-13(2)14-5-6-19-20(9-14)30-8-7-29-19/h5-6,9-13,18H,4,7-8H2,1-3H3,(H,24,26).
What are the key properties of 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide?
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide has a molecular weight of 487.41 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide is sourced from PubChem (CID 133230538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).