N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide

C24H29N3O5S — CID 3237334

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide
SMILESCOCCN1Cc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C1=O
InChIInChI=1S/C24H29N3O5S/c1-32-16-15-26-17-18-7-6-8-21(22(18)24(26)29)23(28)25-19-9-11-20(12-10-19)33(30,31)27-13-4-2-3-5-14-27/h6-12H,2-5,13-17H2,1H3,(H,25,28)
InChIKeyLKXHKBRIEUGBQP-UHFFFAOYSA-N
MW471.58 g/mol
LogP3.11
Rot. Bonds7

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide (PubChem CID 3237334) has the molecular formula C24H29N3O5S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide
PubChem CID3237334
Molecular FormulaC24H29N3O5S
Molecular Weight471.58 g/mol
Exact Mass471.18
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide
SMILESCOCCN1Cc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C1=O
InChIInChI=1S/C24H29N3O5S/c1-32-16-15-26-17-18-7-6-8-21(22(18)24(26)29)23(28)25-19-9-11-20(12-10-19)33(30,31)27-13-4-2-3-5-14-27/h6-12H,2-5,13-17H2,1H3,(H,25,28)
InChIKeyLKXHKBRIEUGBQP-UHFFFAOYSA-N
XLogP3.11
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxyethyl)-N-[4-(morpholin-4-ylsulfonyl)phenyl]-3-oxoisoindoline-4-carboxamide
CID 6619553
2-methyl-N-[4-(4-morpholinylsulfonyl)phenyl]benzamide
CID 1010558
[2-Oxo-2-(4-sulfamoylanilino)ethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 4121579
N-{4-[(diethylamino)sulfonyl]phenyl}-2-(2-methoxyethyl)-3-oxoisoindoline-4-carboxamide
CID 3235931
2-(2-methoxyethyl)-3-oxo-N-[4-(piperidin-1-ylsulfonyl)phenyl]isoindoline-4-carboxamide
CID 3245754
6-(1-azepanylsulfonyl)benzo[cd]indol-2(1H)-one
CID 977518
1-ethyl-N-(2-morpholin-4-ylethyl)-2-oxobenzo[cd]indole-6-sulfonamide
CID 90654869
2-[4-(Morpholin-4-ylsulfonyl)phenyl]benzo[c]azolidine-1,3-dione
CID 969454
N-(3-Fluoro-4-methylphenyl)-2-(2-methoxyethyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990930
2-(Piperidine-1-carbonyl)-N-(4-sulfamoyl-phenyl)-benzamide
CID 646326
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]sulfonylacetamide
CID 680996
4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-isopropyl-benzenesulfonamide
CID 815028

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide (CID 3237334) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide is COCCN1Cc2cccc(C(=O)Nc3ccc(S(=O)(=O)N4CCCCCC4)cc3)c2C1=O.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide?
The InChIKey is LKXHKBRIEUGBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5S/c1-32-16-15-26-17-18-7-6-8-21(22(18)24(26)29)23(28)25-19-9-11-20(12-10-19)33(30,31)27-13-4-2-3-5-14-27/h6-12H,2-5,13-17H2,1H3,(H,25,28).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methoxyethyl)-3-oxo-1H-isoindole-4-carboxamide is sourced from PubChem (CID 3237334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).