5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C16H20ClN3O4S — CID 138808945

IUPAC5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccccc3Cl)CC2)N1
InChIInChI=1S/C16H20ClN3O4S/c17-12-4-1-2-5-14(12)25(23,24)20-9-3-8-19(10-11-20)16(22)13-6-7-15(21)18-13/h1-2,4-5,13H,3,6-11H2,(H,18,21)
InChIKeyCYSDYZPTZOUFLG-UHFFFAOYSA-N
MW385.87 g/mol
LogP0.84
Rot. Bonds3

About 5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 138808945) has the molecular formula C16H20ClN3O4S and a molecular weight of 385.87 g/mol. Its IUPAC name is 5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID138808945
Molecular FormulaC16H20ClN3O4S
Molecular Weight385.87 g/mol
Exact Mass385.09
IUPAC Name5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccccc3Cl)CC2)N1
InChIInChI=1S/C16H20ClN3O4S/c17-12-4-1-2-5-14(12)25(23,24)20-9-3-8-19(10-11-20)16(22)13-6-7-15(21)18-13/h1-2,4-5,13H,3,6-11H2,(H,18,21)
InChIKeyCYSDYZPTZOUFLG-UHFFFAOYSA-N
XLogP0.84
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.87
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-5-[4-(2,6-dichlorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 9299449
[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110799419
5-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053726
(5R)-5-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 45116190
(5R)-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 9496421
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 51151012
(5R)-5-[4-(3-fluorophenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 9369465
5-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137342449
5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110808253
5-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 42908208
(3-amino-2-bicyclo[2.2.1]heptanyl)-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 119686577
5-[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110816232

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 138808945) is 5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is O=C1CCC(C(=O)N2CCCN(S(=O)(=O)c3ccccc3Cl)CC2)N1.
What is the InChIKey of 5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is CYSDYZPTZOUFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O4S/c17-12-4-1-2-5-14(12)25(23,24)20-9-3-8-19(10-11-20)16(22)13-6-7-15(21)18-13/h1-2,4-5,13H,3,6-11H2,(H,18,21).
What are the key properties of 5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 385.87 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 138808945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).