N-[3-(2,4-difluorophenyl)phenyl]-6-(methanesulfonamido)-3-methyl-1-benzothiophene-2-carboxamide

C23H18F2N2O3S2 — CID 121283508

IUPACN-[3-(2,4-difluorophenyl)phenyl]-6-(methanesulfonamido)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(-c3ccc(F)cc3F)c2)sc2cc(NS(C)(=O)=O)ccc12
InChIInChI=1S/C23H18F2N2O3S2/c1-13-18-9-7-17(27-32(2,29)30)12-21(18)31-22(13)23(28)26-16-5-3-4-14(10-16)19-8-6-15(24)11-20(19)25/h3-12,27H,1-2H3,(H,26,28)
InChIKeyXFZKBHKKQDLGKP-UHFFFAOYSA-N
MW472.54 g/mol
LogP5.78
Rot. Bonds5

About N-[3-(2,4-difluorophenyl)phenyl]-6-(methanesulfonamido)-3-methyl-1-benzothiophene-2-carboxamide

N-[3-(2,4-difluorophenyl)phenyl]-6-(methanesulfonamido)-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 121283508) has the molecular formula C23H18F2N2O3S2 and a molecular weight of 472.54 g/mol. Its IUPAC name is N-[3-(2,4-difluorophenyl)phenyl]-6-(methanesulfonamido)-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2,4-difluorophenyl)phenyl]-6-(methanesulfonamido)-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID121283508
Molecular FormulaC23H18F2N2O3S2
Molecular Weight472.54 g/mol
Exact Mass472.07
IUPAC NameN-[3-(2,4-difluorophenyl)phenyl]-6-(methanesulfonamido)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(-c3ccc(F)cc3F)c2)sc2cc(NS(C)(=O)=O)ccc12
InChIInChI=1S/C23H18F2N2O3S2/c1-13-18-9-7-17(27-32(2,29)30)12-21(18)31-22(13)23(28)26-16-5-3-4-14(10-16)19-8-6-15(24)11-20(19)25/h3-12,27H,1-2H3,(H,26,28)
InChIKeyXFZKBHKKQDLGKP-UHFFFAOYSA-N
XLogP5.78
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2,4-difluorophenyl)phenyl]-5-(methanesulfonamido)-7-methoxy-1-benzofuran-2-carboxamide
CID 121283637
3-[5-(4-fluorophenyl)-2-[3-(methanesulfonamido)phenyl]phenyl]propanamide
CID 134208765
4-fluoro-N-(3-hydroxyphenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 78821511
3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide
CID 2087791
N-[4-(2,4-difluorophenyl)-3-(4-methylsulfonylphenyl)phenyl]methanesulfonamide
CID 139699336
N-(3-bromophenyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 26914051
N-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 9076976
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 993999
N-[3-[3-(5-fluoro-2-methylbenzoyl)-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]methanesulfonamide
CID 67570948
3,4,6-trichloro-N-[4-fluoro-3-(methanesulfonamido)phenyl]-1-benzothiophene-2-carboxamide
CID 112812971
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-fluoro-3-methyl-1-benzothiophene-2-carboxamide
CID 60567375
1-(2,4-difluorophenyl)-3-[1-[3-(methanesulfonamido)phenyl]ethyl]urea
CID 47050813

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-difluorophenyl)phenyl]-6-(methanesulfonamido)-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(2,4-difluorophenyl)phenyl]-6-(methanesulfonamido)-3-methyl-1-benzothiophene-2-carboxamide (CID 121283508) is N-[3-(2,4-difluorophenyl)phenyl]-6-(methanesulfonamido)-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(2,4-difluorophenyl)phenyl]-6-(methanesulfonamido)-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(2,4-difluorophenyl)phenyl]-6-(methanesulfonamido)-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)Nc2cccc(-c3ccc(F)cc3F)c2)sc2cc(NS(C)(=O)=O)ccc12.
What is the InChIKey of N-[3-(2,4-difluorophenyl)phenyl]-6-(methanesulfonamido)-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is XFZKBHKKQDLGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O3S2/c1-13-18-9-7-17(27-32(2,29)30)12-21(18)31-22(13)23(28)26-16-5-3-4-14(10-16)19-8-6-15(24)11-20(19)25/h3-12,27H,1-2H3,(H,26,28).
What are the key properties of N-[3-(2,4-difluorophenyl)phenyl]-6-(methanesulfonamido)-3-methyl-1-benzothiophene-2-carboxamide?
N-[3-(2,4-difluorophenyl)phenyl]-6-(methanesulfonamido)-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 472.54 g/mol, XLogP of 5.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-difluorophenyl)phenyl]-6-(methanesulfonamido)-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 121283508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).