5-chloro-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-1-benzofuran-2-carboxamide

C22H19ClN2O4 — CID 41062159

IUPAC5-chloro-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-1-benzofuran-2-carboxamide
SMILESCC[C@@]1(c2ccc(NC(=O)c3cc4cc(Cl)ccc4o3)cc2)CCC(=O)NC1=O
InChIInChI=1S/C22H19ClN2O4/c1-2-22(10-9-19(26)25-21(22)28)14-3-6-16(7-4-14)24-20(27)18-12-13-11-15(23)5-8-17(13)29-18/h3-8,11-12H,2,9-10H2,1H3,(H,24,27)(H,25,26,28)/t22-/m0/s1
InChIKeyZZSMDPZGOQYHOF-QFIPXVFZSA-N
MW410.86 g/mol
LogP4.42
Rot. Bonds4

About 5-chloro-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-1-benzofuran-2-carboxamide

5-chloro-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-1-benzofuran-2-carboxamide (PubChem CID 41062159) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is 5-chloro-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-1-benzofuran-2-carboxamide
PubChem CID41062159
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name5-chloro-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-1-benzofuran-2-carboxamide
SMILESCC[C@@]1(c2ccc(NC(=O)c3cc4cc(Cl)ccc4o3)cc2)CCC(=O)NC1=O
InChIInChI=1S/C22H19ClN2O4/c1-2-22(10-9-19(26)25-21(22)28)14-3-6-16(7-4-14)24-20(27)18-12-13-11-15(23)5-8-17(13)29-18/h3-8,11-12H,2,9-10H2,1H3,(H,24,27)(H,25,26,28)/t22-/m0/s1
InChIKeyZZSMDPZGOQYHOF-QFIPXVFZSA-N
XLogP4.42
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[4-[(3R)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]benzamide
CID 41025293
1-(3,4-dichlorophenyl)-3-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]urea
CID 4049256
N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-3,4-dimethylbenzamide
CID 94533339
N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-2,6-dimethoxybenzamide
CID 40946988
5-(1,3-benzothiazol-2-yl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]furan-2-carboxamide
CID 60570843
propyl 4-[(5-chloro-1-benzofuran-2-carbonyl)amino]benzoate
CID 19240947
5-chloro-N-(3,5-dichlorophenyl)-1-benzofuran-2-carboxamide
CID 19240955
3-(3,4-dichlorophenyl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]prop-2-enamide
CID 76869654
3-(5-chlorothiophen-2-yl)-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]propanamide
CID 60570697
5-bromo-N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-1,3-thiazole-2-carboxamide
CID 86807048
N-[4-(3-ethyl-2,6-dioxopiperidin-3-yl)phenyl]-3-propan-2-yloxypropanamide
CID 60570514
5-chloro-N-(2-oxo-3H-1,3-benzoxazol-5-yl)-1-benzofuran-2-carboxamide
CID 134019812

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-1-benzofuran-2-carboxamide (CID 41062159) is 5-chloro-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-1-benzofuran-2-carboxamide is CC[C@@]1(c2ccc(NC(=O)c3cc4cc(Cl)ccc4o3)cc2)CCC(=O)NC1=O.
What is the InChIKey of 5-chloro-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-1-benzofuran-2-carboxamide?
The InChIKey is ZZSMDPZGOQYHOF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-2-22(10-9-19(26)25-21(22)28)14-3-6-16(7-4-14)24-20(27)18-12-13-11-15(23)5-8-17(13)29-18/h3-8,11-12H,2,9-10H2,1H3,(H,24,27)(H,25,26,28)/t22-/m0/s1.
What are the key properties of 5-chloro-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-1-benzofuran-2-carboxamide?
5-chloro-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-1-benzofuran-2-carboxamide has a molecular weight of 410.86 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[(3S)-3-ethyl-2,6-dioxopiperidin-3-yl]phenyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 41062159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).