5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C21H25ClN2O5S — CID 39758913

IUPAC5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-4-24(5-2)30(26,27)17-8-6-15(7-9-17)14(3)23-21(25)16-12-18(22)20-19(13-16)28-10-11-29-20/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,23,25)/t14-/m1/s1
InChIKeyAQZRFTLIIHLKNK-CQSZACIVSA-N
MW452.96 g/mol
LogP3.63
Rot. Bonds7

About 5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 39758913) has the molecular formula C21H25ClN2O5S and a molecular weight of 452.96 g/mol. Its IUPAC name is 5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID39758913
Molecular FormulaC21H25ClN2O5S
Molecular Weight452.96 g/mol
Exact Mass452.12
IUPAC Name5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(Cl)c3c(c2)OCCO3)cc1
InChIInChI=1S/C21H25ClN2O5S/c1-4-24(5-2)30(26,27)17-8-6-15(7-9-17)14(3)23-21(25)16-12-18(22)20-19(13-16)28-10-11-29-20/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,23,25)/t14-/m1/s1
InChIKeyAQZRFTLIIHLKNK-CQSZACIVSA-N
XLogP3.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.96
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-(1-phenylethyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46672343
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
2,3-dichloro-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]benzamide
CID 112765419
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-4-iodobenzamide
CID 55339070
5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 32652358
7-chloro-N-[1-(4-fluorophenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46654256
5-bromo-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]pyridine-3-carboxamide
CID 17448990
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 54990844
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-4-methoxybenzamide
CID 51151516
N-butan-2-yl-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 46612079
2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 43238842
(2S,3R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-hydroxybutanoic acid
CID 104964879

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 39758913) is 5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(Cl)c3c(c2)OCCO3)cc1.
What is the InChIKey of 5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is AQZRFTLIIHLKNK-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25ClN2O5S/c1-4-24(5-2)30(26,27)17-8-6-15(7-9-17)14(3)23-21(25)16-12-18(22)20-19(13-16)28-10-11-29-20/h6-9,12-14H,4-5,10-11H2,1-3H3,(H,23,25)/t14-/m1/s1.
What are the key properties of 5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 452.96 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 39758913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).