N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide

C21H25N3O4S — CID 90654872

IUPACN-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)NCC4CCN(C(C)=O)CC4)ccc1c23
InChIInChI=1S/C21H25N3O4S/c1-3-24-18-7-8-19(16-5-4-6-17(20(16)18)21(24)26)29(27,28)22-13-15-9-11-23(12-10-15)14(2)25/h4-8,15,22H,3,9-13H2,1-2H3
InChIKeyDRBVUHJDRZINML-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.36
Rot. Bonds5

About N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide

N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide (PubChem CID 90654872) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound NameN-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide
PubChem CID90654872
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC NameN-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide
SMILESCCN1C(=O)c2cccc3c(S(=O)(=O)NCC4CCN(C(C)=O)CC4)ccc1c23
InChIInChI=1S/C21H25N3O4S/c1-3-24-18-7-8-19(16-5-4-6-17(20(16)18)21(24)26)29(27,28)22-13-15-9-11-23(12-10-15)14(2)25/h4-8,15,22H,3,9-13H2,1-2H3
InChIKeyDRBVUHJDRZINML-UHFFFAOYSA-N
XLogP2.36
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide?
The IUPAC name of N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide (CID 90654872) is N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide.
What is the SMILES notation for N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide?
The canonical SMILES for N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide is CCN1C(=O)c2cccc3c(S(=O)(=O)NCC4CCN(C(C)=O)CC4)ccc1c23.
What is the InChIKey of N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide?
The InChIKey is DRBVUHJDRZINML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-3-24-18-7-8-19(16-5-4-6-17(20(16)18)21(24)26)29(27,28)22-13-15-9-11-23(12-10-15)14(2)25/h4-8,15,22H,3,9-13H2,1-2H3.
What are the key properties of N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide?
N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide has a molecular weight of 415.52 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-acetylpiperidin-4-yl)methyl]-1-ethyl-2-oxobenzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 90654872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).