N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-oxobutanamide

C19H22ClN3O6S — CID 3804347

IUPACN-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-oxobutanamide
SMILESCCN(C(=O)CCC(=O)c1ccc2c(c1)OCCO2)S(=O)(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C19H22ClN3O6S/c1-4-23(30(26,27)18-12(2)21-22(3)19(18)20)17(25)8-6-14(24)13-5-7-15-16(11-13)29-10-9-28-15/h5,7,11H,4,6,8-10H2,1-3H3
InChIKeyDUKRSJHQTFKHHD-UHFFFAOYSA-N
MW455.92 g/mol
LogP2.35
Rot. Bonds7

About N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-oxobutanamide

N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-oxobutanamide (PubChem CID 3804347) has the molecular formula C19H22ClN3O6S and a molecular weight of 455.92 g/mol. Its IUPAC name is N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-oxobutanamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-oxobutanamide
PubChem CID3804347
Molecular FormulaC19H22ClN3O6S
Molecular Weight455.92 g/mol
Exact Mass455.09
IUPAC NameN-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-oxobutanamide
SMILESCCN(C(=O)CCC(=O)c1ccc2c(c1)OCCO2)S(=O)(=O)c1c(C)nn(C)c1Cl
InChIInChI=1S/C19H22ClN3O6S/c1-4-23(30(26,27)18-12(2)21-22(3)19(18)20)17(25)8-6-14(24)13-5-7-15-16(11-13)29-10-9-28-15/h5,7,11H,4,6,8-10H2,1-3H3
InChIKeyDUKRSJHQTFKHHD-UHFFFAOYSA-N
XLogP2.35
TPSA107.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-oxobutanamide?
The IUPAC name of N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-oxobutanamide (CID 3804347) is N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-oxobutanamide.
What is the SMILES notation for N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-oxobutanamide?
The canonical SMILES for N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-oxobutanamide is CCN(C(=O)CCC(=O)c1ccc2c(c1)OCCO2)S(=O)(=O)c1c(C)nn(C)c1Cl.
What is the InChIKey of N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-oxobutanamide?
The InChIKey is DUKRSJHQTFKHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O6S/c1-4-23(30(26,27)18-12(2)21-22(3)19(18)20)17(25)8-6-14(24)13-5-7-15-16(11-13)29-10-9-28-15/h5,7,11H,4,6,8-10H2,1-3H3.
What are the key properties of N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-oxobutanamide?
N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-oxobutanamide has a molecular weight of 455.92 g/mol, XLogP of 2.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-4-oxobutanamide is sourced from PubChem (CID 3804347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).