5-chloro-N-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C16H14ClNO5S — CID 71894447

IUPAC5-chloro-N-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCc1cccc(S(=O)(=O)NC(=O)c2cc(Cl)c3c(c2)OCCO3)c1
InChIInChI=1S/C16H14ClNO5S/c1-10-3-2-4-12(7-10)24(20,21)18-16(19)11-8-13(17)15-14(9-11)22-5-6-23-15/h2-4,7-9H,5-6H2,1H3,(H,18,19)
InChIKeyLDJMMMTWSAAUQM-UHFFFAOYSA-N
MW367.81 g/mol
LogP2.54
Rot. Bonds3

About 5-chloro-N-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-N-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 71894447) has the molecular formula C16H14ClNO5S and a molecular weight of 367.81 g/mol. Its IUPAC name is 5-chloro-N-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID71894447
Molecular FormulaC16H14ClNO5S
Molecular Weight367.81 g/mol
Exact Mass367.03
IUPAC Name5-chloro-N-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCc1cccc(S(=O)(=O)NC(=O)c2cc(Cl)c3c(c2)OCCO3)c1
InChIInChI=1S/C16H14ClNO5S/c1-10-3-2-4-12(7-10)24(20,21)18-16(19)11-8-13(17)15-14(9-11)22-5-6-23-15/h2-4,7-9H,5-6H2,1H3,(H,18,19)
InChIKeyLDJMMMTWSAAUQM-UHFFFAOYSA-N
XLogP2.54
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27760430
N-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 167929542
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methylbenzamide
CID 9048872
5-chloro-N-methyl-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 86920331
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 54990844
2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 43238842
N'-(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-1H-pyrrole-2-carbohydrazide
CID 78813932
(2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964879
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 39758995
N-(3-methylphenyl)sulfonylfuran-2-carboxamide
CID 47130299

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 71894447) is 5-chloro-N-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is Cc1cccc(S(=O)(=O)NC(=O)c2cc(Cl)c3c(c2)OCCO3)c1.
What is the InChIKey of 5-chloro-N-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is LDJMMMTWSAAUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO5S/c1-10-3-2-4-12(7-10)24(20,21)18-16(19)11-8-13(17)15-14(9-11)22-5-6-23-15/h2-4,7-9H,5-6H2,1H3,(H,18,19).
What are the key properties of 5-chloro-N-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 367.81 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 71894447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).