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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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).