(2R)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]-N-methylpropanamide

C13H16ClNO5S — CID 52602450

IUPAC(2R)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)S(=O)(=O)Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C13H16ClNO5S/c1-8(13(16)15-2)21(17,18)6-10-4-11(14)3-9-5-19-7-20-12(9)10/h3-4,8H,5-7H2,1-2H3,(H,15,16)/t8-/m1/s1
InChIKeyDSMKEHXKUDCISA-MRVPVSSYSA-N
MW333.79 g/mol
LogP1.26
Rot. Bonds4

About (2R)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]-N-methylpropanamide

(2R)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]-N-methylpropanamide (PubChem CID 52602450) has the molecular formula C13H16ClNO5S and a molecular weight of 333.79 g/mol. Its IUPAC name is (2R)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]-N-methylpropanamide
PubChem CID52602450
Molecular FormulaC13H16ClNO5S
Molecular Weight333.79 g/mol
Exact Mass333.04
IUPAC Name(2R)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)S(=O)(=O)Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C13H16ClNO5S/c1-8(13(16)15-2)21(17,18)6-10-4-11(14)3-9-5-19-7-20-12(9)10/h3-4,8H,5-7H2,1-2H3,(H,15,16)/t8-/m1/s1
InChIKeyDSMKEHXKUDCISA-MRVPVSSYSA-N
XLogP1.26
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.79
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]-N-methylpropanamide 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

(6-chloro-4H-1,3-benzodioxin-8-yl)methanol
CID 16770161
1-(6-chloro-4H-1,3-benzodioxin-8-yl)propan-2-amine
CID 83893022
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]propan-2-ol
CID 62333763
2-chloro-N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-2-phenylacetamide
CID 110274497
(2R)-2-[4-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 31689095
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol
CID 66138360
(2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide
CID 51946888
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 37459118
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide
CID 112768996
N-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-N-methylethanamine
CID 60516856
1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]cyclopropan-1-ol
CID 117354002
6-chloro-8-(ethylsulfanylmethyl)-4H-1,3-benzodioxine
CID 165347689

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]-N-methylpropanamide?
The IUPAC name of (2R)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]-N-methylpropanamide (CID 52602450) is (2R)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]-N-methylpropanamide is CNC(=O)[C@@H](C)S(=O)(=O)Cc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (2R)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]-N-methylpropanamide?
The InChIKey is DSMKEHXKUDCISA-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H16ClNO5S/c1-8(13(16)15-2)21(17,18)6-10-4-11(14)3-9-5-19-7-20-12(9)10/h3-4,8H,5-7H2,1-2H3,(H,15,16)/t8-/m1/s1.
What are the key properties of (2R)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]-N-methylpropanamide?
(2R)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]-N-methylpropanamide has a molecular weight of 333.79 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]-N-methylpropanamide is sourced from PubChem (CID 52602450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).