2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide

C20H23ClN2O5S — CID 132671648

IUPAC2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
SMILESCCC(C(=O)Nc1ccc2c(c1)OCCO2)N(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C20H23ClN2O5S/c1-4-16(23(29(3,25)26)17-11-14(21)6-5-13(17)2)20(24)22-15-7-8-18-19(12-15)28-10-9-27-18/h5-8,11-12,16H,4,9-10H2,1-3H3,(H,22,24)
InChIKeyYIQXSEXQQARSGI-UHFFFAOYSA-N
MW438.93 g/mol
LogP3.60
Rot. Bonds6

About 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide

2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide (PubChem CID 132671648) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide.

Molecular Properties

Compound Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
PubChem CID132671648
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Name2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
SMILESCCC(C(=O)Nc1ccc2c(c1)OCCO2)N(c1cc(Cl)ccc1C)S(C)(=O)=O
InChIInChI=1S/C20H23ClN2O5S/c1-4-16(23(29(3,25)26)17-11-14(21)6-5-13(17)2)20(24)22-15-7-8-18-19(12-15)28-10-9-27-18/h5-8,11-12,16H,4,9-10H2,1-3H3,(H,22,24)
InChIKeyYIQXSEXQQARSGI-UHFFFAOYSA-N
XLogP3.60
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]butanamide
CID 132674568
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dimethylphenyl)butanamide
CID 132663380
(2R)-2-(4-chloro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 2226509
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(4-chlorophenyl)butanamide
CID 132669270
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 132672791
N-(3-chlorophenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132667812
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670494
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]butanamide
CID 132668695
N-(2-tert-butylsulfanylethyl)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 132666477
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(4-methoxyphenyl)butanamide
CID 132668084
(2R)-2-(4-chlorophenoxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 40742408
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)butanamide
CID 132672237

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide?
The IUPAC name of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide (CID 132671648) is 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide.
What is the SMILES notation for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide?
The canonical SMILES for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide is CCC(C(=O)Nc1ccc2c(c1)OCCO2)N(c1cc(Cl)ccc1C)S(C)(=O)=O.
What is the InChIKey of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide?
The InChIKey is YIQXSEXQQARSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-4-16(23(29(3,25)26)17-11-14(21)6-5-13(17)2)20(24)22-15-7-8-18-19(12-15)28-10-9-27-18/h5-8,11-12,16H,4,9-10H2,1-3H3,(H,22,24).
What are the key properties of 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide?
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide has a molecular weight of 438.93 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide is sourced from PubChem (CID 132671648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).