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

C22H27ClN2O6S — CID 133230542

IUPAC2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
SMILESCCC(C(=O)NC(C)c1ccc2c(c1)OCCO2)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C22H27ClN2O6S/c1-5-18(25(32(4,27)28)16-7-9-19(29-3)17(23)13-16)22(26)24-14(2)15-6-8-20-21(12-15)31-11-10-30-20/h6-9,12-14,18H,5,10-11H2,1-4H3,(H,24,26)
InChIKeyGHWGKCOQACWUCE-UHFFFAOYSA-N
MW482.99 g/mol
LogP3.54
Rot. Bonds8

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

2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide (PubChem CID 133230542) has the molecular formula C22H27ClN2O6S and a molecular weight of 482.99 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
PubChem CID133230542
Molecular FormulaC22H27ClN2O6S
Molecular Weight482.99 g/mol
Exact Mass482.13
IUPAC Name2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
SMILESCCC(C(=O)NC(C)c1ccc2c(c1)OCCO2)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C22H27ClN2O6S/c1-5-18(25(32(4,27)28)16-7-9-19(29-3)17(23)13-16)22(26)24-14(2)15-6-8-20-21(12-15)31-11-10-30-20/h6-9,12-14,18H,5,10-11H2,1-4H3,(H,24,26)
InChIKeyGHWGKCOQACWUCE-UHFFFAOYSA-N
XLogP3.54
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-ethylphenyl)ethyl]butanamide
CID 125057989
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
CID 133230538
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190903
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125063620
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 43886469
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 43905700
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671705
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]propanamide
CID 125042407
(2R)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]butanamide
CID 125057311
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxyphenoxy)butanamide
CID 133230477
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-ethoxyphenyl)ethyl]propanamide
CID 92685213
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 125064113

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide?
The IUPAC name of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide (CID 133230542) is 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide.
What is the SMILES notation for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide?
The canonical SMILES for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide is CCC(C(=O)NC(C)c1ccc2c(c1)OCCO2)N(c1ccc(OC)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide?
The InChIKey is GHWGKCOQACWUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O6S/c1-5-18(25(32(4,27)28)16-7-9-19(29-3)17(23)13-16)22(26)24-14(2)15-6-8-20-21(12-15)31-11-10-30-20/h6-9,12-14,18H,5,10-11H2,1-4H3,(H,24,26).
What are the key properties of 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide?
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide has a molecular weight of 482.99 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide is sourced from PubChem (CID 133230542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).