4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide

C19H27N3O2S+2 — CID 6967256

IUPAC4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)[NH+]2CC[NH2+]CC2)cc1
InChIInChI=1S/C19H25N3O2S/c1-16-7-9-18(10-8-16)25(23,24)21-15-19(17-5-3-2-4-6-17)22-13-11-20-12-14-22/h2-10,19-21H,11-15H2,1H3/p+2/t19-/m1/s1
InChIKeyLMVAHJISZFRJCY-LJQANCHMSA-P
MW361.51 g/mol
LogP-0.52
Rot. Bonds6

About 4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide

4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide (PubChem CID 6967256) has the molecular formula C19H27N3O2S+2 and a molecular weight of 361.51 g/mol. Its IUPAC name is 4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide
PubChem CID6967256
Molecular FormulaC19H27N3O2S+2
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC Name4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)[NH+]2CC[NH2+]CC2)cc1
InChIInChI=1S/C19H25N3O2S/c1-16-7-9-18(10-8-16)25(23,24)21-15-19(17-5-3-2-4-6-17)22-13-11-20-12-14-22/h2-10,19-21H,11-15H2,1H3/p+2/t19-/m1/s1
InChIKeyLMVAHJISZFRJCY-LJQANCHMSA-P
XLogP-0.52
TPSA67.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 5-0.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide
CID 7384805
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide
CID 7498204
N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide
CID 11220593
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 975376
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide
CID 8670110
4-methyl-N-(2-phenyl-2-phenylselanylethyl)benzenesulfonamide
CID 86197769
4-methyl-N-(2-phenyl-2-piperidin-1-ylethyl)benzenesulfonamide
CID 2784014
N-[2-(4-tert-butylphenyl)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 163217184
4-methyl-N-[(2R)-2-phenyl-2-piperazin-1-ylethyl]benzenesulfonamide
CID 1103089
N-[(4-methylphenyl)sulfonylmethyl]benzenesulfonamide
CID 23452751
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-phenylethyl]benzenesulfonamide
CID 4842592
4-methyl-N-[2-phenyl-3-(trifluoromethyl)but-3-enyl]benzenesulfonamide
CID 162540052

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide (CID 6967256) is 4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@H](c2ccccc2)[NH+]2CC[NH2+]CC2)cc1.
What is the InChIKey of 4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide?
The InChIKey is LMVAHJISZFRJCY-LJQANCHMSA-P. The full InChI is InChI=1S/C19H25N3O2S/c1-16-7-9-18(10-8-16)25(23,24)21-15-19(17-5-3-2-4-6-17)22-13-11-20-12-14-22/h2-10,19-21H,11-15H2,1H3/p+2/t19-/m1/s1.
What are the key properties of 4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide?
4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide has a molecular weight of 361.51 g/mol, XLogP of -0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide is sourced from PubChem (CID 6967256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).