4-[[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methyl]-N-methylbenzenesulfonamide

C17H29N3O2S — CID 95715143

IUPAC4-[[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methyl]-N-methylbenzenesulfonamide
SMILESCC[C@H]1CN(Cc2ccc(S(=O)(=O)NC)cc2)CCN1C(C)C
InChIInChI=1S/C17H29N3O2S/c1-5-16-13-19(10-11-20(16)14(2)3)12-15-6-8-17(9-7-15)23(21,22)18-4/h6-9,14,16,18H,5,10-13H2,1-4H3/t16-/m0/s1
InChIKeyWCSLUPMLMGWWJT-INIZCTEOSA-N
MW339.50 g/mol
LogP1.90
Rot. Bonds6

About 4-[[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methyl]-N-methylbenzenesulfonamide

4-[[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methyl]-N-methylbenzenesulfonamide (PubChem CID 95715143) has the molecular formula C17H29N3O2S and a molecular weight of 339.50 g/mol. Its IUPAC name is 4-[[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methyl]-N-methylbenzenesulfonamide
PubChem CID95715143
Molecular FormulaC17H29N3O2S
Molecular Weight339.50 g/mol
Exact Mass339.20
IUPAC Name4-[[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methyl]-N-methylbenzenesulfonamide
SMILESCC[C@H]1CN(Cc2ccc(S(=O)(=O)NC)cc2)CCN1C(C)C
InChIInChI=1S/C17H29N3O2S/c1-5-16-13-19(10-11-20(16)14(2)3)12-15-6-8-17(9-7-15)23(21,22)18-4/h6-9,14,16,18H,5,10-13H2,1-4H3/t16-/m0/s1
InChIKeyWCSLUPMLMGWWJT-INIZCTEOSA-N
XLogP1.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-[(3-chloro-5-fluorophenyl)methyl]-2-ethyl-1-propan-2-ylpiperazine
CID 95727734
N-[[5-[[(3R)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide
CID 95710542
N-[4-[[(3R)-3-(2-hydroxyethyl)-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]acetamide
CID 98589494
4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide
CID 50982110
N-[[(3R)-1-[[4-(methylsulfamoyl)phenyl]methyl]piperidin-3-yl]methyl]acetamide
CID 95219246
(3aS,6aS)-2-(2-hydroxyethyl)-5-[[4-(methylsulfamoyl)phenyl]methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72872835
4-[[(2R)-2-(cyclohexylmethyl)morpholin-4-yl]methyl]-N-methylbenzenesulfonamide
CID 95525245
4-[[(2S)-2-(cyclohexylmethyl)morpholin-4-yl]methyl]-N-methylbenzenesulfonamide
CID 95525246
2-[(2R)-1-propan-2-yl-4-(pyridin-4-ylmethyl)piperazin-2-yl]ethanol
CID 98677649
N-[(3S,4R)-1-[[4-(methylsulfamoyl)phenyl]methyl]-4-propylpyrrolidin-3-yl]acetamide
CID 133122299
N-methyl-4-(2-methylpropyl)benzenesulfonamide
CID 19684296
2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-propan-2-ylpiperazin-2-yl]ethanol
CID 45173043

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methyl]-N-methylbenzenesulfonamide (CID 95715143) is 4-[[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methyl]-N-methylbenzenesulfonamide is CC[C@H]1CN(Cc2ccc(S(=O)(=O)NC)cc2)CCN1C(C)C.
What is the InChIKey of 4-[[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methyl]-N-methylbenzenesulfonamide?
The InChIKey is WCSLUPMLMGWWJT-INIZCTEOSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-5-16-13-19(10-11-20(16)14(2)3)12-15-6-8-17(9-7-15)23(21,22)18-4/h6-9,14,16,18H,5,10-13H2,1-4H3/t16-/m0/s1.
What are the key properties of 4-[[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methyl]-N-methylbenzenesulfonamide?
4-[[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 339.50 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-ethyl-4-propan-2-ylpiperazin-1-yl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 95715143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).