4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide

C21H27N3O4S — CID 67547734

IUPAC4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
SMILESCc1cc(C)cc(Oc2ccc(C(=O)N(C)C)cc2S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C21H27N3O4S/c1-15-11-16(2)13-18(12-15)28-19-6-5-17(21(25)23(3)4)14-20(19)29(26,27)24-9-7-22-8-10-24/h5-6,11-14,22H,7-10H2,1-4H3
InChIKeyHYEROYRIMQLLFQ-UHFFFAOYSA-N
MW417.53 g/mol
LogP2.39
Rot. Bonds5

About 4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide

4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide (PubChem CID 67547734) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
PubChem CID67547734
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
SMILESCc1cc(C)cc(Oc2ccc(C(=O)N(C)C)cc2S(=O)(=O)N2CCNCC2)c1
InChIInChI=1S/C21H27N3O4S/c1-15-11-16(2)13-18(12-15)28-19-6-5-17(21(25)23(3)4)14-20(19)29(26,27)24-9-7-22-8-10-24/h5-6,11-14,22H,7-10H2,1-4H3
InChIKeyHYEROYRIMQLLFQ-UHFFFAOYSA-N
XLogP2.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,5-dichlorophenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide
CID 59260923
1-[2-(3,5-dimethylphenoxy)-5-iodophenyl]sulfonylpiperazine
CID 59260774
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonylpiperazine
CID 59260765
tert-butyl 4-[2-(3,5-dichlorophenoxy)-5-(dimethylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 59260784
4-(3,5-dimethylphenoxy)-N-(3-phenylpropyl)-3-piperazin-1-ylsulfonylaniline
CID 139946557
ethane;4-(3-hydroxy-5-methylphenoxy)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
CID 142218969
1-[5-bromo-2-(3,5-dichlorophenoxy)phenyl]sulfonylpiperazine
CID 59260730
methyl 4-methyl-3-piperazin-1-ylsulfonylbenzoate;hydrochloride
CID 119961823
4-(3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)sulfonylaniline
CID 59442855
1-[2-(3,5-dimethylphenoxy)-5-nitrophenyl]sulfonyl-N,N-dimethylpiperidin-4-amine
CID 59260755
3-(1,4-diazepan-1-ylsulfonyl)-4-methylbenzoic acid
CID 61405052
4-chloro-N,N-dimethyl-3-morpholin-4-ylsulfonylbenzamide
CID 1092795

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide?
The IUPAC name of 4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide (CID 67547734) is 4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide is Cc1cc(C)cc(Oc2ccc(C(=O)N(C)C)cc2S(=O)(=O)N2CCNCC2)c1.
What is the InChIKey of 4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide?
The InChIKey is HYEROYRIMQLLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-15-11-16(2)13-18(12-15)28-19-6-5-17(21(25)23(3)4)14-20(19)29(26,27)24-9-7-22-8-10-24/h5-6,11-14,22H,7-10H2,1-4H3.
What are the key properties of 4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide?
4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide has a molecular weight of 417.53 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenoxy)-N,N-dimethyl-3-piperazin-1-ylsulfonylbenzamide is sourced from PubChem (CID 67547734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).