N-(3-chloro-4-propan-2-yloxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide

C20H22ClNO6S — CID 46547749

IUPACN-(3-chloro-4-propan-2-yloxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
SMILESCC(C)Oc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C20H22ClNO6S/c1-13(2)28-17-5-3-14(11-16(17)21)22-20(23)7-10-29(24,25)15-4-6-18-19(12-15)27-9-8-26-18/h3-6,11-13H,7-10H2,1-2H3,(H,22,23)
InChIKeyVKMUUPHUFQANKL-UHFFFAOYSA-N
MW439.92 g/mol
LogP3.70
Rot. Bonds7

About N-(3-chloro-4-propan-2-yloxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide

N-(3-chloro-4-propan-2-yloxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide (PubChem CID 46547749) has the molecular formula C20H22ClNO6S and a molecular weight of 439.92 g/mol. Its IUPAC name is N-(3-chloro-4-propan-2-yloxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-propan-2-yloxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
PubChem CID46547749
Molecular FormulaC20H22ClNO6S
Molecular Weight439.92 g/mol
Exact Mass439.09
IUPAC NameN-(3-chloro-4-propan-2-yloxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
SMILESCC(C)Oc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl
InChIInChI=1S/C20H22ClNO6S/c1-13(2)28-17-5-3-14(11-16(17)21)22-20(23)7-10-29(24,25)15-4-6-18-19(12-15)27-9-8-26-18/h3-6,11-13H,7-10H2,1-2H3,(H,22,23)
InChIKeyVKMUUPHUFQANKL-UHFFFAOYSA-N
XLogP3.70
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 26115229
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-5-methylhexan-2-yl]propanamide
CID 31836791
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 26252535
3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid
CID 62231321
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]propanamide
CID 120655289
5-bromo-N-(3-chloro-4-propan-2-yloxyphenyl)pentanamide
CID 107908992
N-(3-chloro-4-propan-2-yloxyphenyl)-4-(methylamino)butanamide
CID 60840814
6-amino-N-(3-chloro-4-propan-2-yloxyphenyl)hexanamide
CID 43712013
N-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetamide
CID 109008848
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-propan-2-yloxyphenyl)propanediamide
CID 108955901
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide
CID 35327498
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-propan-2-yloxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide?
The IUPAC name of N-(3-chloro-4-propan-2-yloxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide (CID 46547749) is N-(3-chloro-4-propan-2-yloxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide.
What is the SMILES notation for N-(3-chloro-4-propan-2-yloxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide?
The canonical SMILES for N-(3-chloro-4-propan-2-yloxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide is CC(C)Oc1ccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl.
What is the InChIKey of N-(3-chloro-4-propan-2-yloxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide?
The InChIKey is VKMUUPHUFQANKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO6S/c1-13(2)28-17-5-3-14(11-16(17)21)22-20(23)7-10-29(24,25)15-4-6-18-19(12-15)27-9-8-26-18/h3-6,11-13H,7-10H2,1-2H3,(H,22,23).
What are the key properties of N-(3-chloro-4-propan-2-yloxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide?
N-(3-chloro-4-propan-2-yloxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide has a molecular weight of 439.92 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-propan-2-yloxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide is sourced from PubChem (CID 46547749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).