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

C18H18ClNO5S — CID 26115229

IUPACN-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18ClNO5S/c1-12-14(19)3-2-4-15(12)20-18(21)7-10-26(22,23)13-5-6-16-17(11-13)25-9-8-24-16/h2-6,11H,7-10H2,1H3,(H,20,21)
InChIKeyJQHSQPYBDRQMKX-UHFFFAOYSA-N
MW395.86 g/mol
LogP3.22
Rot. Bonds5

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

N-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide (PubChem CID 26115229) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
PubChem CID26115229
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC NameN-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
SMILESCc1c(Cl)cccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18ClNO5S/c1-12-14(19)3-2-4-15(12)20-18(21)7-10-26(22,23)13-5-6-16-17(11-13)25-9-8-24-16/h2-6,11H,7-10H2,1H3,(H,20,21)
InChIKeyJQHSQPYBDRQMKX-UHFFFAOYSA-N
XLogP3.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(3-chloro-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanediamide
CID 108955118
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-fluoro-5-methylphenyl)propanamide
CID 35327498
2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-(3-chloro-2-methylphenyl)acetamide
CID 113178487
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-methyl-5-nitrophenyl)propanamide
CID 30951474
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 26252535
N-(3-chloro-4-propan-2-yloxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide
CID 46547749
2-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 37036057
2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 26417495
N,N'-bis(3-chloro-2-methylphenyl)butanediamide
CID 1226548
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid
CID 6496750
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-5-methylhexan-2-yl]propanamide
CID 31836791
2-(1,3-benzodioxol-5-ylamino)-N-(3-chloro-2-methylphenyl)acetamide
CID 109008524

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide (CID 26115229) is N-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide is Cc1c(Cl)cccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide?
The InChIKey is JQHSQPYBDRQMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-12-14(19)3-2-4-15(12)20-18(21)7-10-26(22,23)13-5-6-16-17(11-13)25-9-8-24-16/h2-6,11H,7-10H2,1H3,(H,20,21).
What are the key properties of N-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide?
N-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide has a molecular weight of 395.86 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanamide is sourced from PubChem (CID 26115229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).