4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide

C21H31N3O3S+2 — CID 7384805

IUPAC4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H](c2ccc(C)cc2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C21H29N3O3S/c1-17-4-6-18(7-5-17)21(24-14-12-23(2)13-15-24)16-22-28(25,26)20-10-8-19(27-3)9-11-20/h4-11,21-22H,12-16H2,1-3H3/p+2/t21-/m1/s1
InChIKeyPZOXLNYOERLJQA-OAQYLSRUSA-P
MW405.56 g/mol
LogP-0.56
Rot. Bonds7

About 4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide

4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide (PubChem CID 7384805) has the molecular formula C21H31N3O3S+2 and a molecular weight of 405.56 g/mol. Its IUPAC name is 4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide
PubChem CID7384805
Molecular FormulaC21H31N3O3S+2
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC[C@H](c2ccc(C)cc2)[NH+]2CC[NH+](C)CC2)cc1
InChIInChI=1S/C21H29N3O3S/c1-17-4-6-18(7-5-17)21(24-14-12-23(2)13-15-24)16-22-28(25,26)20-10-8-19(27-3)9-11-20/h4-11,21-22H,12-16H2,1-3H3/p+2/t21-/m1/s1
InChIKeyPZOXLNYOERLJQA-OAQYLSRUSA-P
XLogP-0.56
TPSA64.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-methoxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032651
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 12032646
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide
CID 8670110
N-[(2S)-2-(diethylamino)-2-(4-methoxyphenyl)ethyl]-4-methylbenzenesulfonamide
CID 166440574
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ium-4-ylethyl]-4-methylbenzenesulfonamide
CID 7498204
N-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-4-methoxybenzenesulfonamide
CID 7285871
4-methyl-N-[(2S)-2-phenyl-2-piperazine-1,4-diium-1-ylethyl]benzenesulfonamide
CID 6967256
N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 30631098
N-[2-(4-methoxyphenyl)-2-phenylsulfanylethyl]-4-methylbenzenesulfonamide
CID 101386257
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 7498021
2-methoxy-4,5-dimethyl-N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ium-4-ylethyl]benzenesulfonamide
CID 9125339
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide (CID 7384805) is 4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC[C@H](c2ccc(C)cc2)[NH+]2CC[NH+](C)CC2)cc1.
What is the InChIKey of 4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide?
The InChIKey is PZOXLNYOERLJQA-OAQYLSRUSA-P. The full InChI is InChI=1S/C21H29N3O3S/c1-17-4-6-18(7-5-17)21(24-14-12-23(2)13-15-24)16-22-28(25,26)20-10-8-19(27-3)9-11-20/h4-11,21-22H,12-16H2,1-3H3/p+2/t21-/m1/s1.
What are the key properties of 4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide?
4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide has a molecular weight of 405.56 g/mol, XLogP of -0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(2S)-2-(4-methylphenyl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 7384805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).