4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide

C15H22ClN3O4S — CID 32502691

IUPAC4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCN(S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C15H22ClN3O4S/c1-12-10-13(16)4-5-14(12)23-11-15(20)18-6-8-19(9-7-18)24(21,22)17(2)3/h4-5,10H,6-9,11H2,1-3H3
InChIKeyYPENALCMQXIRDP-UHFFFAOYSA-N
MW375.88 g/mol
LogP0.98
Rot. Bonds5

About 4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide

4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 32502691) has the molecular formula C15H22ClN3O4S and a molecular weight of 375.88 g/mol. Its IUPAC name is 4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID32502691
Molecular FormulaC15H22ClN3O4S
Molecular Weight375.88 g/mol
Exact Mass375.10
IUPAC Name4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCc1cc(Cl)ccc1OCC(=O)N1CCN(S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C15H22ClN3O4S/c1-12-10-13(16)4-5-14(12)23-11-15(20)18-6-8-19(9-7-18)24(21,22)17(2)3/h4-5,10H,6-9,11H2,1-3H3
InChIKeyYPENALCMQXIRDP-UHFFFAOYSA-N
XLogP0.98
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 16583538
2-(4-chloro-2-methylphenoxy)-1-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26381433
2-(4-chloro-2-methylphenoxy)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 897056
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
1-[2-(4-chloro-2-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 9156731
2-(4-chloro-2-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559678
2-(1,3-benzodioxol-5-yl)-1-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 166477295
[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 25163298
2-(4-chloro-2-methylphenoxy)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 18120423
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloro-2-methylphenoxy)ethanone
CID 4186443
2-(4-chloro-2-methylphenoxy)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 17173653
2-[4-[2-(4-chloro-2-methylphenoxy)acetyl]piperazin-1-yl]-3-methylbutanenitrile
CID 55733603

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide (CID 32502691) is 4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide is Cc1cc(Cl)ccc1OCC(=O)N1CCN(S(=O)(=O)N(C)C)CC1.
What is the InChIKey of 4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is YPENALCMQXIRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O4S/c1-12-10-13(16)4-5-14(12)23-11-15(20)18-6-8-19(9-7-18)24(21,22)17(2)3/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 375.88 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloro-2-methylphenoxy)acetyl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 32502691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).