N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide

C18H18FNO3S2 — CID 51481709

IUPACN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N[C@@H]1CCSc2ccc(F)cc21
InChIInChI=1S/C18H18FNO3S2/c1-11-3-5-13(25(2,22)23)10-14(11)18(21)20-16-7-8-24-17-6-4-12(19)9-15(16)17/h3-6,9-10,16H,7-8H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyATXNBYAFUYUPLK-MRXNPFEDSA-N
MW379.48 g/mol
LogP3.50
Rot. Bonds3

About N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide

N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide (PubChem CID 51481709) has the molecular formula C18H18FNO3S2 and a molecular weight of 379.48 g/mol. Its IUPAC name is N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide
PubChem CID51481709
Molecular FormulaC18H18FNO3S2
Molecular Weight379.48 g/mol
Exact Mass379.07
IUPAC NameN-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N[C@@H]1CCSc2ccc(F)cc21
InChIInChI=1S/C18H18FNO3S2/c1-11-3-5-13(25(2,22)23)10-14(11)18(21)20-16-7-8-24-17-6-4-12(19)9-15(16)17/h3-6,9-10,16H,7-8H2,1-2H3,(H,20,21)/t16-/m1/s1
InChIKeyATXNBYAFUYUPLK-MRXNPFEDSA-N
XLogP3.50
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-5-(furan-2-ylmethylsulfamoyl)-2-methylbenzamide
CID 55440616
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3,5-dimethylbenzamide
CID 26468733
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 55536683
2-bromo-5-(cyclopropylsulfamoyl)-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)benzamide
CID 24516457
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-4-(methylsulfamoyl)pyrrole-2-carboxamide
CID 51272867
5-(dimethylsulfamoyl)-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-morpholin-4-ylbenzamide
CID 26469062
4-ethyl-N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468741
4-chloro-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-nitrobenzamide
CID 51247332
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 25490735
3-chloro-N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]benzamide
CID 26468668
N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 51247447

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide (CID 51481709) is N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide is Cc1ccc(S(C)(=O)=O)cc1C(=O)N[C@@H]1CCSc2ccc(F)cc21.
What is the InChIKey of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is ATXNBYAFUYUPLK-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18FNO3S2/c1-11-3-5-13(25(2,22)23)10-14(11)18(21)20-16-7-8-24-17-6-4-12(19)9-15(16)17/h3-6,9-10,16H,7-8H2,1-2H3,(H,20,21)/t16-/m1/s1.
What are the key properties of N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide?
N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 379.48 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 51481709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).