[4-[acetyl-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]phenyl] acetate

C23H20N2O6S — CID 4856194

IUPAC[4-[acetyl-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]phenyl] acetate
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)N(C(C)=O)c4ccc(OC(C)=O)cc4)ccc1c23
InChIInChI=1S/C23H20N2O6S/c1-4-24-20-12-13-21(18-6-5-7-19(22(18)20)23(24)28)32(29,30)25(14(2)26)16-8-10-17(11-9-16)31-15(3)27/h5-13H,4H2,1-3H3
InChIKeyDCASVSNBGFMYKT-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.49
Rot. Bonds5

About [4-[acetyl-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]phenyl] acetate

[4-[acetyl-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]phenyl] acetate (PubChem CID 4856194) has the molecular formula C23H20N2O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is [4-[acetyl-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]phenyl] acetate.

Molecular Properties

Compound Name[4-[acetyl-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]phenyl] acetate
PubChem CID4856194
Molecular FormulaC23H20N2O6S
Molecular Weight452.49 g/mol
Exact Mass452.10
IUPAC Name[4-[acetyl-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]phenyl] acetate
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)N(C(C)=O)c4ccc(OC(C)=O)cc4)ccc1c23
InChIInChI=1S/C23H20N2O6S/c1-4-24-20-12-13-21(18-6-5-7-19(22(18)20)23(24)28)32(29,30)25(14(2)26)16-8-10-17(11-9-16)31-15(3)27/h5-13H,4H2,1-3H3
InChIKeyDCASVSNBGFMYKT-UHFFFAOYSA-N
XLogP3.49
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-(1-methyl-2-oxidanylidene-benzo[cd]indol-6-yl)benzenesulfonamide
CID 145829182
N-(2,4-dimethoxyphenyl)-1-ethyl-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 1523408
N-(4-{[(4-methoxyphenyl)amino]sulfonyl}naphthyl)benzamide
CID 3384970
N-(3,4-dimethoxyphenyl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide
CID 86288876
Methyl 3-[6-[(2-methoxyphenyl)sulfonylamino]-1-methyl-2-oxobenzo[cd]indol-4-yl]propanoate
CID 155682739
N-(4-methoxyphenyl)-4-{[(2-oxo-1,2-dihydrobenzo[cd]indol-6-yl)sulfonyl]amino}benzamide
CID 1249036
2-oxo-N-(4-phenoxyphenyl)-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 1353440
1-ethyl-N-(2-methoxyphenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 1523405
N-(4-ethoxyphenyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 1720683
2-ethoxy-N-methyl-N-(1-methyl-2-oxobenzo[cd]indol-6-yl)benzenesulfonamide
CID 155544158
1-ethyl-N-(2-furylmethyl)-2-oxo-1,2-dihydrobenzo[cd]indole-6-sulfonamide
CID 1192842
2-Hydroxy-5-(1-methyl-2-oxo-1,2-dihydro-benzo[cd]indole-6-sulfonylamino)-benzoic acid
CID 1094907

Frequently Asked Questions

What is the IUPAC name of [4-[acetyl-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]phenyl] acetate?
The IUPAC name of [4-[acetyl-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]phenyl] acetate (CID 4856194) is [4-[acetyl-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]phenyl] acetate.
What is the SMILES notation for [4-[acetyl-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]phenyl] acetate?
The canonical SMILES for [4-[acetyl-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]phenyl] acetate is CCN1C(=O)c2cccc3c(S(=O)(=O)N(C(C)=O)c4ccc(OC(C)=O)cc4)ccc1c23.
What is the InChIKey of [4-[acetyl-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]phenyl] acetate?
The InChIKey is DCASVSNBGFMYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6S/c1-4-24-20-12-13-21(18-6-5-7-19(22(18)20)23(24)28)32(29,30)25(14(2)26)16-8-10-17(11-9-16)31-15(3)27/h5-13H,4H2,1-3H3.
What are the key properties of [4-[acetyl-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]phenyl] acetate?
[4-[acetyl-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]phenyl] acetate has a molecular weight of 452.49 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[acetyl-(1-ethyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]phenyl] acetate is sourced from PubChem (CID 4856194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).