2-tert-butyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzenesulfonamide

C17H29N3O2S — CID 71997588

IUPAC2-tert-butyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzenesulfonamide
SMILESCN1CCN(C)C(CNS(=O)(=O)c2ccccc2C(C)(C)C)C1
InChIInChI=1S/C17H29N3O2S/c1-17(2,3)15-8-6-7-9-16(15)23(21,22)18-12-14-13-19(4)10-11-20(14)5/h6-9,14,18H,10-13H2,1-5H3
InChIKeyYWMQOOIFXUKRPW-UHFFFAOYSA-N
MW339.50 g/mol
LogP1.51
Rot. Bonds4

About 2-tert-butyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzenesulfonamide

2-tert-butyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzenesulfonamide (PubChem CID 71997588) has the molecular formula C17H29N3O2S and a molecular weight of 339.50 g/mol. Its IUPAC name is 2-tert-butyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-tert-butyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzenesulfonamide
PubChem CID71997588
Molecular FormulaC17H29N3O2S
Molecular Weight339.50 g/mol
Exact Mass339.20
IUPAC Name2-tert-butyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzenesulfonamide
SMILESCN1CCN(C)C(CNS(=O)(=O)c2ccccc2C(C)(C)C)C1
InChIInChI=1S/C17H29N3O2S/c1-17(2,3)15-8-6-7-9-16(15)23(21,22)18-12-14-13-19(4)10-11-20(14)5/h6-9,14,18H,10-13H2,1-5H3
InChIKeyYWMQOOIFXUKRPW-UHFFFAOYSA-N
XLogP1.51
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,4S)-2-(4-tert-butylphenylsulfonyl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 25192959
5-Isopropyl-2-methyl-N-(2,2,6,6-tetramethyl-piperidin-4-yl)-benzenesulfonamide
CID 1085512
4-tert-Butyl-N-(2,2,6,6-tetramethyl-piperidin-4-yl)-benzenesulfonamide
CID 1085514
(1S,4S)-2-(4-tert-butylphenylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane
CID 25192965
1-[(2,4,6-Triisopropylphenyl)sulfonyl]piperazine
CID 1108305
N-(1,1-Dimethyl-2-piperazin-1-yl-ethyl)-4-methyl-benzenesulfonamide
CID 786538
1-(4-Tert-butyl benzene)-sulfonyl-cis-2,6-dimethyl piperidine
CID 1086746
1-[1-(4-tert-Butyl-benzenesulfonyl)-piperidin-4-yl]-4-methyl-piperazine
CID 1433375
4-tert-butyl-N-methyl-N-(1-methylpiperidin-4-yl)benzene-1-sulfonamide
CID 2407992
4-tert-butyl-N-methyl-N-(1-methylpiperidin-4-yl)benzene-1-sulfonamide hydrochloride
CID 16242346
N-methyl-N-(1-methylpiperidin-4-yl)-4-propan-2-ylbenzenesulfonamide
CID 24044716
(1R,5S)-3-(4-tert-butylphenylsulfonyl)-3,8-diazabicyclo[3.2.1]octane
CID 46880490

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 2-tert-butyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzenesulfonamide (CID 71997588) is 2-tert-butyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-tert-butyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 2-tert-butyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzenesulfonamide is CN1CCN(C)C(CNS(=O)(=O)c2ccccc2C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzenesulfonamide?
The InChIKey is YWMQOOIFXUKRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-17(2,3)15-8-6-7-9-16(15)23(21,22)18-12-14-13-19(4)10-11-20(14)5/h6-9,14,18H,10-13H2,1-5H3.
What are the key properties of 2-tert-butyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzenesulfonamide?
2-tert-butyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzenesulfonamide has a molecular weight of 339.50 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(1,4-dimethylpiperazin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 71997588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).