ethyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate

C23H18N2O6S — CID 992505

IUPACethyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12
InChIInChI=1S/C23H18N2O6S/c1-3-30-23(27)20-12(2)31-18-9-7-13(11-16(18)20)25-32(28,29)19-10-8-17-21-14(19)5-4-6-15(21)22(26)24-17/h4-11,25H,3H2,1-2H3,(H,24,26)
InChIKeyCXZIGEWIEGAIOF-UHFFFAOYSA-N
MW450.47 g/mol
LogP4.44
Rot. Bonds5

About ethyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate

ethyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate (PubChem CID 992505) has the molecular formula C23H18N2O6S and a molecular weight of 450.47 g/mol. Its IUPAC name is ethyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate
PubChem CID992505
Molecular FormulaC23H18N2O6S
Molecular Weight450.47 g/mol
Exact Mass450.09
IUPAC Nameethyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12
InChIInChI=1S/C23H18N2O6S/c1-3-30-23(27)20-12(2)31-18-9-7-13(11-16(18)20)25-32(28,29)19-10-8-17-21-14(19)5-4-6-15(21)22(26)24-17/h4-11,25H,3H2,1-2H3,(H,24,26)
InChIKeyCXZIGEWIEGAIOF-UHFFFAOYSA-N
XLogP4.44
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-keto-N-(7-keto-9,10-dihydro-8H-naphtho[1,2-b]benzofuran-5-yl)-1H-benzo[cd]indole-6-sulfonamide
CID 2325417
Benzyl 2-methyl-5-{[(4-methylphenyl)sulfonyl]amino}naphtho[1,2-b]furan-3-carboxylate
CID 2486113
Propyl 5-(4-ethoxybenzenesulfonamido)-2-methylnaphtho[1,2-B]furan-3-carboxylate
CID 15991192
Methyl 5-{acetyl[(4-ethoxyphenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3-carboxylate
CID 992565
ethyl 2-phenyl-5-(N-tosylacetamido)benzofuran-3-carboxylate
CID 1110204
N-(4-methoxyphenyl)-4-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}benzamide
CID 1249036
1-methylsulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-2,3-dihydroindole-5-sulfonamide
CID 1251624
2-oxo-N-(4-phenoxyphenyl)-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 1353440
Isopropyl 2-methyl-5-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}naphtho[1,2-b]furan-3-carboxylate
CID 1367393
N-(4-ethoxyphenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 1720683
Methyl 2-methyl-5-[(4-methylbenzoyl)(phenylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 1725451
Methyl 5-[(4-ethylphenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 1725456

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate (CID 992505) is ethyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12.
What is the InChIKey of ethyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate?
The InChIKey is CXZIGEWIEGAIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O6S/c1-3-30-23(27)20-12(2)31-18-9-7-13(11-16(18)20)25-32(28,29)19-10-8-17-21-14(19)5-4-6-15(21)22(26)24-17/h4-11,25H,3H2,1-2H3,(H,24,26).
What are the key properties of ethyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate?
ethyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate has a molecular weight of 450.47 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 992505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).