N-[[3-(methanesulfonamido)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

C22H21N3O4S3 — CID 46457223

IUPACN-[[3-(methanesulfonamido)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESCc1csc(SCc2c(C(=O)NCc3cccc(NS(C)(=O)=O)c3)oc3ccccc23)n1
InChIInChI=1S/C22H21N3O4S3/c1-14-12-30-22(24-14)31-13-18-17-8-3-4-9-19(17)29-20(18)21(26)23-11-15-6-5-7-16(10-15)25-32(2,27)28/h3-10,12,25H,11,13H2,1-2H3,(H,23,26)
InChIKeyYGCMBURTRMJVAZ-UHFFFAOYSA-N
MW487.63 g/mol
LogP4.79
Rot. Bonds8

About N-[[3-(methanesulfonamido)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide

N-[[3-(methanesulfonamido)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (PubChem CID 46457223) has the molecular formula C22H21N3O4S3 and a molecular weight of 487.63 g/mol. Its IUPAC name is N-[[3-(methanesulfonamido)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(methanesulfonamido)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
PubChem CID46457223
Molecular FormulaC22H21N3O4S3
Molecular Weight487.63 g/mol
Exact Mass487.07
IUPAC NameN-[[3-(methanesulfonamido)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
SMILESCc1csc(SCc2c(C(=O)NCc3cccc(NS(C)(=O)=O)c3)oc3ccccc23)n1
InChIInChI=1S/C22H21N3O4S3/c1-14-12-30-22(24-14)31-13-18-17-8-3-4-9-19(17)29-20(18)21(26)23-11-15-6-5-7-16(10-15)25-32(2,27)28/h3-10,12,25H,11,13H2,1-2H3,(H,23,26)
InChIKeyYGCMBURTRMJVAZ-UHFFFAOYSA-N
XLogP4.79
TPSA101.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.63
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(hydroxymethyl)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 112770851
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(pyridin-4-ylmethyl)-1-benzofuran-2-carboxamide
CID 86977795
N-[[4-(dimethylamino)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 18281785
N-(cyclopropylmethyl)-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 30752511
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-pentyl-1-benzofuran-2-carboxamide
CID 39754491
N-[3-(2-methylpropanoylamino)phenyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 39131562
N-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 33101071
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-1-benzofuran-2-carboxamide
CID 30832009
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 36749641
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-1-benzofuran-2-carboxamide
CID 55812401
N'-[2-(3-methylphenoxy)acetyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide
CID 55363133
3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-N-(2,3,4-trifluorophenyl)-1-benzofuran-2-carboxamide
CID 30272964

Frequently Asked Questions

What is the IUPAC name of N-[[3-(methanesulfonamido)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[3-(methanesulfonamido)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide (CID 46457223) is N-[[3-(methanesulfonamido)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[3-(methanesulfonamido)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[3-(methanesulfonamido)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is Cc1csc(SCc2c(C(=O)NCc3cccc(NS(C)(=O)=O)c3)oc3ccccc23)n1.
What is the InChIKey of N-[[3-(methanesulfonamido)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
The InChIKey is YGCMBURTRMJVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S3/c1-14-12-30-22(24-14)31-13-18-17-8-3-4-9-19(17)29-20(18)21(26)23-11-15-6-5-7-16(10-15)25-32(2,27)28/h3-10,12,25H,11,13H2,1-2H3,(H,23,26).
What are the key properties of N-[[3-(methanesulfonamido)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide?
N-[[3-(methanesulfonamido)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide has a molecular weight of 487.63 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(methanesulfonamido)phenyl]methyl]-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 46457223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).