N-[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide

C22H16ClFN2O4S — CID 59691987

IUPACN-[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1
InChIInChI=1S/C22H16ClFN2O4S/c1-31(28,29)26-15-4-2-3-12(9-15)13-5-7-17-19(10-13)30-22(20(17)25)21(27)16-8-6-14(24)11-18(16)23/h2-11,26H,25H2,1H3
InChIKeyRNXUDQHTDGTGID-UHFFFAOYSA-N
MW458.90 g/mol
LogP5.08
Rot. Bonds5

About N-[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide

N-[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide (PubChem CID 59691987) has the molecular formula C22H16ClFN2O4S and a molecular weight of 458.90 g/mol. Its IUPAC name is N-[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide
PubChem CID59691987
Molecular FormulaC22H16ClFN2O4S
Molecular Weight458.90 g/mol
Exact Mass458.05
IUPAC NameN-[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1
InChIInChI=1S/C22H16ClFN2O4S/c1-31(28,29)26-15-4-2-3-12(9-15)13-5-7-17-19(10-13)30-22(20(17)25)21(27)16-8-6-14(24)11-18(16)23/h2-11,26H,25H2,1H3
InChIKeyRNXUDQHTDGTGID-UHFFFAOYSA-N
XLogP5.08
TPSA102.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.90
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]-N-methylbenzamide
CID 10287898
[3-Amino-6-(3-fluoro-5-nitrophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
CID 10310407
3-[3-Amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzamide
CID 17978720
(3-Amino-4-chloro-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-2-yl)-(2-fluorophenyl)methanone
CID 58759652
N-[2-(2-chloro-4-fluorobenzoyl)-6-phenyl-1-benzofuran-3-yl]benzamide
CID 59327391
N-[3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide
CID 59691865
[3-Amino-6-(3-fluorophenyl)-1-benzofuran-2-yl]-(2,4-dichlorophenyl)methanone
CID 59691870
N-[3-[3-amino-2-(2,4-dichlorobenzoyl)-1-benzofuran-6-yl]phenyl]-2,2,3,3-tetrafluoropropanamide
CID 59691917
[3-Amino-6-(3-nitrophenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
CID 59691954
[3-Amino-6-(3-hydroxyphenyl)-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
CID 59691956
3-[3-Amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]benzenesulfonamide
CID 59691957
[3-Amino-6-[3-(isocyanomethyl)phenyl]-1-benzofuran-2-yl]-(2-chloro-4-fluorophenyl)methanone
CID 59691973

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide (CID 59691987) is N-[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1.
What is the InChIKey of N-[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide?
The InChIKey is RNXUDQHTDGTGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O4S/c1-31(28,29)26-15-4-2-3-12(9-15)13-5-7-17-19(10-13)30-22(20(17)25)21(27)16-8-6-14(24)11-18(16)23/h2-11,26H,25H2,1H3.
What are the key properties of N-[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide?
N-[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide has a molecular weight of 458.90 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 59691987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).