1-(2-methoxyethyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one

C22H35N3O4S — CID 87054861

IUPAC1-(2-methoxyethyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)C1=O
InChIInChI=1S/C22H35N3O4S/c1-16-15-17(2)19(4)21(18(16)3)30(27,28)25-9-6-8-23(11-12-25)20-7-10-24(22(20)26)13-14-29-5/h15,20H,6-14H2,1-5H3
InChIKeyFGGNOYOKLFSOGA-UHFFFAOYSA-N
MW437.61 g/mol
LogP1.86
Rot. Bonds6

About 1-(2-methoxyethyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one

1-(2-methoxyethyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 87054861) has the molecular formula C22H35N3O4S and a molecular weight of 437.61 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one
PubChem CID87054861
Molecular FormulaC22H35N3O4S
Molecular Weight437.61 g/mol
Exact Mass437.23
IUPAC Name1-(2-methoxyethyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)C1=O
InChIInChI=1S/C22H35N3O4S/c1-16-15-17(2)19(4)21(18(16)3)30(27,28)25-9-6-8-23(11-12-25)20-7-10-24(22(20)26)13-14-29-5/h15,20H,6-14H2,1-5H3
InChIKeyFGGNOYOKLFSOGA-UHFFFAOYSA-N
XLogP1.86
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

9-(2-ethylphenyl)sulfonyl-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one
CID 154579942
2-(2-methoxyethyl)-9-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one
CID 154579939
3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054800
(3S)-3-[4-(3-chloro-4-methoxyphenyl)sulfonyl-1,4-diazepan-1-yl]-1-(cyclopropylmethyl)pyrrolidin-2-one
CID 129435847
1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 87054822
1-(2-methoxyethyl)-3-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 91654001
(3R)-1-[(4-fluorophenyl)methyl]-3-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 95112775
1-(3-methylbutyl)-3-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrrolidin-2-one
CID 91925893
(3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 97045328
1-(2-methoxyethyl)-3-[4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 87054802
3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054817
1-(2-methoxyethyl)-3-[4-(4-phenylbutanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 71687199

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(2-methoxyethyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 87054861) is 1-(2-methoxyethyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-methoxyethyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one is COCCN1CCC(N2CCCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)C1=O.
What is the InChIKey of 1-(2-methoxyethyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one?
The InChIKey is FGGNOYOKLFSOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4S/c1-16-15-17(2)19(4)21(18(16)3)30(27,28)25-9-6-8-23(11-12-25)20-7-10-24(22(20)26)13-14-29-5/h15,20H,6-14H2,1-5H3.
What are the key properties of 1-(2-methoxyethyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one?
1-(2-methoxyethyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 437.61 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 87054861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).