1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione

C16H21N3O4S — CID 146022754

IUPAC1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione
SMILESCN1CCCN(S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)CC1
InChIInChI=1S/C16H21N3O4S/c1-17-9-2-10-18(12-11-17)24(22,23)14-5-3-13(4-6-14)19-15(20)7-8-16(19)21/h3-6H,2,7-12H2,1H3
InChIKeyJRZUGLBFGMRCOH-UHFFFAOYSA-N
MW351.43 g/mol
LogP0.67
Rot. Bonds3

About 1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione

1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione (PubChem CID 146022754) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione
PubChem CID146022754
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione
SMILESCN1CCCN(S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)CC1
InChIInChI=1S/C16H21N3O4S/c1-17-9-2-10-18(12-11-17)24(22,23)14-5-3-13(4-6-14)19-15(20)7-8-16(19)21/h3-6H,2,7-12H2,1H3
InChIKeyJRZUGLBFGMRCOH-UHFFFAOYSA-N
XLogP0.67
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
1-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrrolidin-2-one
CID 9292872
1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 42347051
1-[4-[3-(4-methyl-3-oxopiperazin-1-yl)azetidin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 146022875
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
CID 53350706
1-[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonyl-N-methylpiperidine-4-carboxamide
CID 110350788
1-[4-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]sulfonylphenyl]pyrrolidine-2,5-dione
CID 122333204
1-(2-bromophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 2468104
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
6-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]-1,2,3,4-tetrahydroquinoline
CID 28940779

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione (CID 146022754) is 1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione is CN1CCCN(S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)CC1.
What is the InChIKey of 1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione?
The InChIKey is JRZUGLBFGMRCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-17-9-2-10-18(12-11-17)24(22,23)14-5-3-13(4-6-14)19-15(20)7-8-16(19)21/h3-6H,2,7-12H2,1H3.
What are the key properties of 1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione?
1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione has a molecular weight of 351.43 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 146022754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).