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

C25H22N2O6S — CID 6615755

IUPACbutyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate
SMILESCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12
InChIInChI=1S/C25H22N2O6S/c1-3-4-12-32-25(29)22-14(2)33-20-10-8-15(13-18(20)22)27-34(30,31)21-11-9-19-23-16(21)6-5-7-17(23)24(28)26-19/h5-11,13,27H,3-4,12H2,1-2H3,(H,26,28)
InChIKeyLWESVAXZNLNFCM-UHFFFAOYSA-N
MW478.53 g/mol
LogP5.22
Rot. Bonds7

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

butyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate (PubChem CID 6615755) has the molecular formula C25H22N2O6S and a molecular weight of 478.53 g/mol. Its IUPAC name is butyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate
PubChem CID6615755
Molecular FormulaC25H22N2O6S
Molecular Weight478.53 g/mol
Exact Mass478.12
IUPAC Namebutyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate
SMILESCCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12
InChIInChI=1S/C25H22N2O6S/c1-3-4-12-32-25(29)22-14(2)33-20-10-8-15(13-18(20)22)27-34(30,31)21-11-9-19-23-16(21)6-5-7-17(23)24(28)26-19/h5-11,13,27H,3-4,12H2,1-2H3,(H,26,28)
InChIKeyLWESVAXZNLNFCM-UHFFFAOYSA-N
XLogP5.22
TPSA114.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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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
Ethyl 2-methyl-5-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}-1-benzofuran-3-carboxylate
CID 992505
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

Frequently Asked Questions

What is the IUPAC name of butyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate?
The IUPAC name of butyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate (CID 6615755) is butyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate.
What is the SMILES notation for butyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate?
The canonical SMILES for butyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate is CCCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)cc12.
What is the InChIKey of butyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate?
The InChIKey is LWESVAXZNLNFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6S/c1-3-4-12-32-25(29)22-14(2)33-20-10-8-15(13-18(20)22)27-34(30,31)21-11-9-19-23-16(21)6-5-7-17(23)24(28)26-19/h5-11,13,27H,3-4,12H2,1-2H3,(H,26,28).
What are the key properties of butyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate?
butyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate has a molecular weight of 478.53 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methyl-5-[(2-oxo-1H-benzo[cd]indol-6-yl)sulfonylamino]-1-benzofuran-3-carboxylate is sourced from PubChem (CID 6615755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).