(3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione

C23H23ClN2O3S — CID 92521386

IUPAC(3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
SMILESO=C(c1ccccc1S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)N1CCCCCC1
InChIInChI=1S/C23H23ClN2O3S/c24-16-9-11-17(12-10-16)26-21(27)15-20(23(26)29)30-19-8-4-3-7-18(19)22(28)25-13-5-1-2-6-14-25/h3-4,7-12,20H,1-2,5-6,13-15H2/t20-/m1/s1
InChIKeyJPHCPOJYHPGKQD-HXUWFJFHSA-N
MW442.97 g/mol
LogP4.78
Rot. Bonds4

About (3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione

(3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione (PubChem CID 92521386) has the molecular formula C23H23ClN2O3S and a molecular weight of 442.97 g/mol. Its IUPAC name is (3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
PubChem CID92521386
Molecular FormulaC23H23ClN2O3S
Molecular Weight442.97 g/mol
Exact Mass442.11
IUPAC Name(3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
SMILESO=C(c1ccccc1S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)N1CCCCCC1
InChIInChI=1S/C23H23ClN2O3S/c24-16-9-11-17(12-10-16)26-21(27)15-20(23(26)29)30-19-8-4-3-7-18(19)22(28)25-13-5-1-2-6-14-25/h3-4,7-12,20H,1-2,5-6,13-15H2/t20-/m1/s1
InChIKeyJPHCPOJYHPGKQD-HXUWFJFHSA-N
XLogP4.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 5263490
(4-formylphenyl) 2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 27349963
2-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 2242197
2-[(3R)-1-(2-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 981496
2-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 4653975
3-(4-chlorophenyl)sulfanyl-1-phenylpyrrolidine-2,5-dione
CID 138975835
2-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2906361
2-[(3S)-1-(2,3-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 2234320
2-[(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoic acid
CID 1347483
2-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylbenzoate
CID 7116153
2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-phenylbenzamide
CID 2951705
S-[(3S)-1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl] ethanethioate
CID 6922468

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione (CID 92521386) is (3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione is O=C(c1ccccc1S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O)N1CCCCCC1.
What is the InChIKey of (3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione?
The InChIKey is JPHCPOJYHPGKQD-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23ClN2O3S/c24-16-9-11-17(12-10-16)26-21(27)15-20(23(26)29)30-19-8-4-3-7-18(19)22(28)25-13-5-1-2-6-14-25/h3-4,7-12,20H,1-2,5-6,13-15H2/t20-/m1/s1.
What are the key properties of (3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione?
(3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione has a molecular weight of 442.97 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(azepane-1-carbonyl)phenyl]sulfanyl-1-(4-chlorophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 92521386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).