N-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C34H29ClN2O4S — CID 161381121

IUPACN-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4[nH]c5ccccc5c4Cl)c3)cc12
InChIInChI=1S/C34H29ClN2O4S/c1-5-29(38)31-26-18-25(22-9-8-10-23(17-22)33-32(35)24-11-6-7-12-27(24)36-33)28(37(3)42(4,39)40)19-30(26)41-34(31)21-15-13-20(2)14-16-21/h6-19,36H,5H2,1-4H3
InChIKeyMEYQGOHHXSFCIA-UHFFFAOYSA-N
MW597.14 g/mol
LogP8.87
Rot. Bonds7

About N-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide

N-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 161381121) has the molecular formula C34H29ClN2O4S and a molecular weight of 597.14 g/mol. Its IUPAC name is N-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
PubChem CID161381121
Molecular FormulaC34H29ClN2O4S
Molecular Weight597.14 g/mol
Exact Mass596.15
IUPAC NameN-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
SMILESCCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4[nH]c5ccccc5c4Cl)c3)cc12
InChIInChI=1S/C34H29ClN2O4S/c1-5-29(38)31-26-18-25(22-9-8-10-23(17-22)33-32(35)24-11-6-7-12-27(24)36-33)28(37(3)42(4,39)40)19-30(26)41-34(31)21-15-13-20(2)14-16-21/h6-19,36H,5H2,1-4H3
InChIKeyMEYQGOHHXSFCIA-UHFFFAOYSA-N
XLogP8.87
TPSA83.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.14
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(3-fluoro-4-methylphenyl)-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 160593191
N-[5-[3-(aminomethyl)phenyl]-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157470829
N-[2-(4-fluorophenyl)-5-(3-nitrophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 160863065
N-[[4-[2-(4-fluorophenyl)-6-[methyl(methylsulfonyl)amino]-3-propanoyl-1-benzofuran-5-yl]phenyl]methyl]benzamide
CID 160862240
2-(4-fluorophenyl)-5-[3-[3-(imidazol-1-ylmethyl)-1H-indol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123821459
N-(4-methylpentyl)-N-[2-(4-methylphenyl)-5-phenyl-3-propanoyl-1-benzofuran-6-yl]methanesulfonamide
CID 158209105
N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157371645
2-(4-fluorophenyl)-N-methyl-5-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53465078
N-[5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;2-chloro-6H-benzimidazolo[1,2-c][1,3]benzoxazine;methane
CID 159324286
N-[5-[(1R)-3-(1H-indole-2-carbonyl)cyclohexyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 157072330
5-[3-(7-chloro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53465076
N-methoxy-6-[methyl(methylsulfonyl)amino]-2,5-bis(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 159507195

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 161381121) is N-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CCC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4[nH]c5ccccc5c4Cl)c3)cc12.
What is the InChIKey of N-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
The InChIKey is MEYQGOHHXSFCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN2O4S/c1-5-29(38)31-26-18-25(22-9-8-10-23(17-22)33-32(35)24-11-6-7-12-27(24)36-33)28(37(3)42(4,39)40)19-30(26)41-34(31)21-15-13-20(2)14-16-21/h6-19,36H,5H2,1-4H3.
What are the key properties of N-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide?
N-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 597.14 g/mol, XLogP of 8.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(3-chloro-1H-indol-2-yl)phenyl]-2-(4-methylphenyl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 161381121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).