N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-methylsulfonylbenzenesulfonamide

C20H18N2O5S2 — CID 134164682

IUPACN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-methylsulfonylbenzenesulfonamide
SMILESCCN1C(=O)c2cccc3c(NS(=O)(=O)c4cccc(S(C)(=O)=O)c4)ccc1c23
InChIInChI=1S/C20H18N2O5S2/c1-3-22-18-11-10-17(15-8-5-9-16(19(15)18)20(22)23)21-29(26,27)14-7-4-6-13(12-14)28(2,24)25/h4-12,21H,3H2,1-2H3
InChIKeyZAMWFZZEDWXJPI-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.02
Rot. Bonds5

About N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-methylsulfonylbenzenesulfonamide

N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-methylsulfonylbenzenesulfonamide (PubChem CID 134164682) has the molecular formula C20H18N2O5S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-methylsulfonylbenzenesulfonamide
PubChem CID134164682
Molecular FormulaC20H18N2O5S2
Molecular Weight430.51 g/mol
Exact Mass430.07
IUPAC NameN-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-methylsulfonylbenzenesulfonamide
SMILESCCN1C(=O)c2cccc3c(NS(=O)(=O)c4cccc(S(C)(=O)=O)c4)ccc1c23
InChIInChI=1S/C20H18N2O5S2/c1-3-22-18-11-10-17(15-8-5-9-16(19(15)18)20(22)23)21-29(26,27)14-7-4-6-13(12-14)28(2,24)25/h4-12,21H,3H2,1-2H3
InChIKeyZAMWFZZEDWXJPI-UHFFFAOYSA-N
XLogP3.02
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-methylsulfonylbenzenesulfonamide (CID 134164682) is N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-methylsulfonylbenzenesulfonamide is CCN1C(=O)c2cccc3c(NS(=O)(=O)c4cccc(S(C)(=O)=O)c4)ccc1c23.
What is the InChIKey of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-methylsulfonylbenzenesulfonamide?
The InChIKey is ZAMWFZZEDWXJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5S2/c1-3-22-18-11-10-17(15-8-5-9-16(19(15)18)20(22)23)21-29(26,27)14-7-4-6-13(12-14)28(2,24)25/h4-12,21H,3H2,1-2H3.
What are the key properties of N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-methylsulfonylbenzenesulfonamide?
N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-methylsulfonylbenzenesulfonamide has a molecular weight of 430.51 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-2-oxobenzo[cd]indol-6-yl)-3-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 134164682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).