(3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H19NO5S — CID 51542608

IUPAC(3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1COc2ccccc2O1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H19NO5S/c1-12(13-7-9-14(10-8-13)25(2,21)22)19-18(20)17-11-23-15-5-3-4-6-16(15)24-17/h3-10,12,17H,11H2,1-2H3,(H,19,20)/t12-,17-/m1/s1
InChIKeyQWVZSPBFGBUKKW-SJKOYZFVSA-N
MW361.42 g/mol
LogP2.11
Rot. Bonds4

About (3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 51542608) has the molecular formula C18H19NO5S and a molecular weight of 361.42 g/mol. Its IUPAC name is (3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID51542608
Molecular FormulaC18H19NO5S
Molecular Weight361.42 g/mol
Exact Mass361.10
IUPAC Name(3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@H]1COc2ccccc2O1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H19NO5S/c1-12(13-7-9-14(10-8-13)25(2,21)22)19-18(20)17-11-23-15-5-3-4-6-16(15)24-17/h3-10,12,17H,11H2,1-2H3,(H,19,20)/t12-,17-/m1/s1
InChIKeyQWVZSPBFGBUKKW-SJKOYZFVSA-N
XLogP2.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 94016009
(2S)-4-ethylsulfonyl-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125078677
(3R)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 92677021
N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108797596
N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114390057
(3R)-N-[(1R)-1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8759847
(3S)-N-[(1S)-1-(2-fluorophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9120157
(3R)-N-[(1S)-1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8759845
(2S)-N-[(1R)-1-(4-sulfamoylphenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 39996118
(3S)-N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41173464
trans-(1R,2R)-2-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-1-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 124782893
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]cyclopropanecarboxamide
CID 36687848

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 51542608) is (3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H](NC(=O)[C@H]1COc2ccccc2O1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of (3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is QWVZSPBFGBUKKW-SJKOYZFVSA-N. The full InChI is InChI=1S/C18H19NO5S/c1-12(13-7-9-14(10-8-13)25(2,21)22)19-18(20)17-11-23-15-5-3-4-6-16(15)24-17/h3-10,12,17H,11H2,1-2H3,(H,19,20)/t12-,17-/m1/s1.
What are the key properties of (3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 361.42 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 51542608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).