2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide

C20H23FN2O3S2 — CID 55536683

IUPAC2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCSc3ccc(F)cc32)cc1C
InChIInChI=1S/C20H23FN2O3S2/c1-13-4-6-16(10-14(13)2)28(25,26)23(3)12-20(24)22-18-8-9-27-19-7-5-15(21)11-17(18)19/h4-7,10-11,18H,8-9,12H2,1-3H3,(H,22,24)
InChIKeySXNAPODCZXVVDQ-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.42
Rot. Bonds5

About 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide

2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide (PubChem CID 55536683) has the molecular formula C20H23FN2O3S2 and a molecular weight of 422.55 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
PubChem CID55536683
Molecular FormulaC20H23FN2O3S2
Molecular Weight422.55 g/mol
Exact Mass422.11
IUPAC Name2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCSc3ccc(F)cc32)cc1C
InChIInChI=1S/C20H23FN2O3S2/c1-13-4-6-16(10-14(13)2)28(25,26)23(3)12-20(24)22-18-8-9-27-19-7-5-15(21)11-17(18)19/h4-7,10-11,18H,8-9,12H2,1-3H3,(H,22,24)
InChIKeySXNAPODCZXVVDQ-UHFFFAOYSA-N
XLogP3.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide
CID 51481709
4-(3,4-dimethylphenyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-oxobutanamide
CID 24516451
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 51247447
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 47121350
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-4-(methylamino)butanamide
CID 54924628
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 28546713
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide
CID 60837944
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 55440616
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(4-hydroxyphenyl)acetamide
CID 78820326
3-[5-(dimethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 55433092
3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride
CID 119695826

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide (CID 55536683) is 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCSc3ccc(F)cc32)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
The InChIKey is SXNAPODCZXVVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S2/c1-13-4-6-16(10-14(13)2)28(25,26)23(3)12-20(24)22-18-8-9-27-19-7-5-15(21)11-17(18)19/h4-7,10-11,18H,8-9,12H2,1-3H3,(H,22,24).
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide?
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide has a molecular weight of 422.55 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide is sourced from PubChem (CID 55536683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).