N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide

C21H29N3O3S — CID 30631098

IUPACN-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc([C@@H](CNS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H29N3O3S/c1-17-4-10-20(11-5-17)28(25,26)22-16-21(24-14-12-23(2)13-15-24)18-6-8-19(27-3)9-7-18/h4-11,21-22H,12-16H2,1-3H3/t21-/m1/s1
InChIKeyNGIMGZOCQBBSQU-OAQYLSRUSA-N
MW403.55 g/mol
LogP2.27
Rot. Bonds7

About N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide

N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 30631098) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
PubChem CID30631098
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc([C@@H](CNS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C21H29N3O3S/c1-17-4-10-20(11-5-17)28(25,26)22-16-21(24-14-12-23(2)13-15-24)18-6-8-19(27-3)9-7-18/h4-11,21-22H,12-16H2,1-3H3/t21-/m1/s1
InChIKeyNGIMGZOCQBBSQU-OAQYLSRUSA-N
XLogP2.27
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 30631104
N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 8670105
N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 18578232
4-methoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-methylbenzenesulfonamide
CID 16812930
N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 30631191
N-[(2R)-2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-phenylethyl]-4-methylbenzenesulfonamide
CID 33054641
4-methoxy-N-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]benzenesulfonamide
CID 16932940
4-methoxy-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16907810
4-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 42912923
2,5-dimethoxy-N-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 18578235
4-bromo-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 16553768
4-bromo-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 44903369

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide (CID 30631098) is N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide is COc1ccc([C@@H](CNS(=O)(=O)c2ccc(C)cc2)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is NGIMGZOCQBBSQU-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-17-4-10-20(11-5-17)28(25,26)22-16-21(24-14-12-23(2)13-15-24)18-6-8-19(27-3)9-7-18/h4-11,21-22H,12-16H2,1-3H3/t21-/m1/s1.
What are the key properties of N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide?
N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 403.55 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 30631098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).