N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(2-phenyl-3H-indol-6-yl)-1-benzofuran-3-carboxamide

C33H29N3O4S — CID 161306924

IUPACN-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(2-phenyl-3H-indol-6-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)N=C(c3ccccc3)C4)cc12
InChIInChI=1S/C33H29N3O4S/c1-20-10-12-22(13-11-20)32-31(33(37)34-2)26-18-25(29(19-30(26)40-32)36(3)41(4,38)39)23-14-15-24-17-27(35-28(24)16-23)21-8-6-5-7-9-21/h5-16,18-19H,17H2,1-4H3,(H,34,37)
InChIKeyDZTLLPONMIDQGV-UHFFFAOYSA-N
MW563.68 g/mol
LogP6.51
Rot. Bonds6

About N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(2-phenyl-3H-indol-6-yl)-1-benzofuran-3-carboxamide

N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(2-phenyl-3H-indol-6-yl)-1-benzofuran-3-carboxamide (PubChem CID 161306924) has the molecular formula C33H29N3O4S and a molecular weight of 563.68 g/mol. Its IUPAC name is N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(2-phenyl-3H-indol-6-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(2-phenyl-3H-indol-6-yl)-1-benzofuran-3-carboxamide
PubChem CID161306924
Molecular FormulaC33H29N3O4S
Molecular Weight563.68 g/mol
Exact Mass563.19
IUPAC NameN-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(2-phenyl-3H-indol-6-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)N=C(c3ccccc3)C4)cc12
InChIInChI=1S/C33H29N3O4S/c1-20-10-12-22(13-11-20)32-31(33(37)34-2)26-18-25(29(19-30(26)40-32)36(3)41(4,38)39)23-14-15-24-17-27(35-28(24)16-23)21-8-6-5-7-9-21/h5-16,18-19H,17H2,1-4H3,(H,34,37)
InChIKeyDZTLLPONMIDQGV-UHFFFAOYSA-N
XLogP6.51
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide
CID 71295319
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
6-[ethyl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 162243728
N-methoxy-6-[methyl(methylsulfonyl)amino]-2,5-bis(4-methylphenyl)-1-benzofuran-3-carboxamide
CID 159507195
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-phenyl-3H-benzimidazol-5-yl)-1-benzofuran-3-carboxamide
CID 71509680
N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(3-pyridin-3-ylbenzimidazol-5-yl)-1-benzofuran-3-carboxamide
CID 126602701
N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(1-pyridin-4-ylindol-6-yl)-1-benzofuran-3-carboxamide
CID 126602725
N-methyl-2-(4-methylphenyl)-6-[(2-methylphenyl)methyl-methylsulfonylamino]-5-phenyl-1-benzofuran-3-carboxamide
CID 159896457
6-[cyclohex-2-en-1-yl(methylsulfonyl)amino]-N-methyl-2-(4-methylphenyl)-5-phenyl-1-benzofuran-3-carboxamide
CID 159839290
N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 118886602
2-(4-fluorophenyl)-5-[3-[6-(methanesulfonamido)-1,3-benzoxazol-2-yl]phenyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 53378940
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

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(2-phenyl-3H-indol-6-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(2-phenyl-3H-indol-6-yl)-1-benzofuran-3-carboxamide (CID 161306924) is N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(2-phenyl-3H-indol-6-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(2-phenyl-3H-indol-6-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(2-phenyl-3H-indol-6-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)N=C(c3ccccc3)C4)cc12.
What is the InChIKey of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(2-phenyl-3H-indol-6-yl)-1-benzofuran-3-carboxamide?
The InChIKey is DZTLLPONMIDQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O4S/c1-20-10-12-22(13-11-20)32-31(33(37)34-2)26-18-25(29(19-30(26)40-32)36(3)41(4,38)39)23-14-15-24-17-27(35-28(24)16-23)21-8-6-5-7-9-21/h5-16,18-19H,17H2,1-4H3,(H,34,37).
What are the key properties of N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(2-phenyl-3H-indol-6-yl)-1-benzofuran-3-carboxamide?
N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(2-phenyl-3H-indol-6-yl)-1-benzofuran-3-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[methyl(methylsulfonyl)amino]-2-(4-methylphenyl)-5-(2-phenyl-3H-indol-6-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 161306924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).