N,N-diethyl-2-oxo-1-(pyrrolidin-1-ium-1-ylmethyl)benzo[cd]indole-6-sulfonamide

C20H26N3O3S+ — CID 9193227

IUPACN,N-diethyl-2-oxo-1-(pyrrolidin-1-ium-1-ylmethyl)benzo[cd]indole-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C[NH+]1CCCC1
InChIInChI=1S/C20H25N3O3S/c1-3-22(4-2)27(25,26)18-11-10-17-19-15(18)8-7-9-16(19)20(24)23(17)14-21-12-5-6-13-21/h7-11H,3-6,12-14H2,1-2H3/p+1
InChIKeyNAQHVEUAKMUAPL-UHFFFAOYSA-O
MW388.51 g/mol
LogP1.47
Rot. Bonds6

About N,N-diethyl-2-oxo-1-(pyrrolidin-1-ium-1-ylmethyl)benzo[cd]indole-6-sulfonamide

N,N-diethyl-2-oxo-1-(pyrrolidin-1-ium-1-ylmethyl)benzo[cd]indole-6-sulfonamide (PubChem CID 9193227) has the molecular formula C20H26N3O3S+ and a molecular weight of 388.51 g/mol. Its IUPAC name is N,N-diethyl-2-oxo-1-(pyrrolidin-1-ium-1-ylmethyl)benzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-oxo-1-(pyrrolidin-1-ium-1-ylmethyl)benzo[cd]indole-6-sulfonamide
PubChem CID9193227
Molecular FormulaC20H26N3O3S+
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC NameN,N-diethyl-2-oxo-1-(pyrrolidin-1-ium-1-ylmethyl)benzo[cd]indole-6-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C[NH+]1CCCC1
InChIInChI=1S/C20H25N3O3S/c1-3-22(4-2)27(25,26)18-11-10-17-19-15(18)8-7-9-16(19)20(24)23(17)14-21-12-5-6-13-21/h7-11H,3-6,12-14H2,1-2H3/p+1
InChIKeyNAQHVEUAKMUAPL-UHFFFAOYSA-O
XLogP1.47
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-diethyl-2-oxo-1-(2-oxopropyl)benzo[cd]indole-6-sulfonamide
CID 8520374
2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetamide
CID 8520373
butyl 2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]acetate
CID 8520403
N,N-diethyl-1-(2-methylpropanoyl)-2-oxobenzo[cd]indole-6-sulfonamide
CID 7424828
2-[6-(diethylsulfamoyl)-2-oxobenzo[cd]indol-1-yl]-N-(2-methoxyethyl)acetamide
CID 8520385
1-ethyl-6-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzo[cd]indol-2-one
CID 3388445
1-ethyl-6-piperidin-1-ylsulfonylbenzo[cd]indol-2-one
CID 781532
2-[ethyl-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]benzoic acid
CID 15944582
1-ethyl-2-oxo-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzo[cd]indole-6-sulfonamide
CID 118200169
1-ethyl-2-oxo-N-(3-phenylphenyl)benzo[cd]indole-6-sulfonamide
CID 90670353
1-ethyl-2-oxo-N-(2,4,6-trimethylphenyl)benzo[cd]indole-6-sulfonamide
CID 15944491
N-(4-bromophenyl)-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide
CID 15944466

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-oxo-1-(pyrrolidin-1-ium-1-ylmethyl)benzo[cd]indole-6-sulfonamide?
The IUPAC name of N,N-diethyl-2-oxo-1-(pyrrolidin-1-ium-1-ylmethyl)benzo[cd]indole-6-sulfonamide (CID 9193227) is N,N-diethyl-2-oxo-1-(pyrrolidin-1-ium-1-ylmethyl)benzo[cd]indole-6-sulfonamide.
What is the SMILES notation for N,N-diethyl-2-oxo-1-(pyrrolidin-1-ium-1-ylmethyl)benzo[cd]indole-6-sulfonamide?
The canonical SMILES for N,N-diethyl-2-oxo-1-(pyrrolidin-1-ium-1-ylmethyl)benzo[cd]indole-6-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2C[NH+]1CCCC1.
What is the InChIKey of N,N-diethyl-2-oxo-1-(pyrrolidin-1-ium-1-ylmethyl)benzo[cd]indole-6-sulfonamide?
The InChIKey is NAQHVEUAKMUAPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N3O3S/c1-3-22(4-2)27(25,26)18-11-10-17-19-15(18)8-7-9-16(19)20(24)23(17)14-21-12-5-6-13-21/h7-11H,3-6,12-14H2,1-2H3/p+1.
What are the key properties of N,N-diethyl-2-oxo-1-(pyrrolidin-1-ium-1-ylmethyl)benzo[cd]indole-6-sulfonamide?
N,N-diethyl-2-oxo-1-(pyrrolidin-1-ium-1-ylmethyl)benzo[cd]indole-6-sulfonamide has a molecular weight of 388.51 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-oxo-1-(pyrrolidin-1-ium-1-ylmethyl)benzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 9193227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).