N-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide

C21H24ClNO3S — CID 10173061

IUPACN-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccccc1SCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C21H24ClNO3S/c1-21(2,3)10-19(24)23-17-6-4-5-7-18(17)27-12-15-9-16(22)8-14-11-25-13-26-20(14)15/h4-9H,10-13H2,1-3H3,(H,23,24)
InChIKeyAUWLADMREYTJOW-UHFFFAOYSA-N
MW405.95 g/mol
LogP5.87
Rot. Bonds5

About N-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide

N-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide (PubChem CID 10173061) has the molecular formula C21H24ClNO3S and a molecular weight of 405.95 g/mol. Its IUPAC name is N-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide
PubChem CID10173061
Molecular FormulaC21H24ClNO3S
Molecular Weight405.95 g/mol
Exact Mass405.12
IUPAC NameN-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccccc1SCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C21H24ClNO3S/c1-21(2,3)10-19(24)23-17-6-4-5-7-18(17)27-12-15-9-16(22)8-14-11-25-13-26-20(14)15/h4-9H,10-13H2,1-3H3,(H,23,24)
InChIKeyAUWLADMREYTJOW-UHFFFAOYSA-N
XLogP5.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.95
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide with MolForge

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Related Compounds

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-6-methylaniline
CID 79131094
3-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]butan-1-ol
CID 66138360
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(4-ethylphenyl)acetamide
CID 112768996
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 9286967
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 8791765
N-[2-(hydroxymethyl)phenyl]-3,3-dimethylbutanamide
CID 60653327
N-[2-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 52896199
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842595
(2R)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]-N-methylpropanamide
CID 52602450
6-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]pyridin-3-amine
CID 43300931
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid
CID 45394172
2-(6-chloro-4H-1,3-benzodioxin-8-yl)-N-[(1R,3S)-3-methylcyclohexyl]acetamide
CID 39264099

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide (CID 10173061) is N-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccccc1SCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of N-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide?
The InChIKey is AUWLADMREYTJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3S/c1-21(2,3)10-19(24)23-17-6-4-5-7-18(17)27-12-15-9-16(22)8-14-11-25-13-26-20(14)15/h4-9H,10-13H2,1-3H3,(H,23,24).
What are the key properties of N-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide?
N-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide has a molecular weight of 405.95 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 10173061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).