4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide

C28H36N4O5S2 — CID 70906019

IUPAC4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN2CCN(CCNS(=O)(=O)c3ccc(OCc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C28H36N4O5S2/c1-24-7-11-27(12-8-24)38(33,34)29-15-17-31-19-21-32(22-20-31)18-16-30-39(35,36)28-13-9-26(10-14-28)37-23-25-5-3-2-4-6-25/h2-14,29-30H,15-23H2,1H3
InChIKeyZCIFGAKDEZCVQY-UHFFFAOYSA-N
MW572.75 g/mol
LogP2.45
Rot. Bonds13

About 4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide

4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide (PubChem CID 70906019) has the molecular formula C28H36N4O5S2 and a molecular weight of 572.75 g/mol. Its IUPAC name is 4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide
PubChem CID70906019
Molecular FormulaC28H36N4O5S2
Molecular Weight572.75 g/mol
Exact Mass572.21
IUPAC Name4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN2CCN(CCNS(=O)(=O)c3ccc(OCc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C28H36N4O5S2/c1-24-7-11-27(12-8-24)38(33,34)29-15-17-31-19-21-32(22-20-31)18-16-30-39(35,36)28-13-9-26(10-14-28)37-23-25-5-3-2-4-6-25/h2-14,29-30H,15-23H2,1H3
InChIKeyZCIFGAKDEZCVQY-UHFFFAOYSA-N
XLogP2.45
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]ethyl]-4-methylbenzenesulfonamide
CID 4830106
N-[2-(4-benzoylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 86768049
4-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16812324
N-(8-aminooctyl)-4-phenylmethoxybenzenesulfonamide
CID 152721242
4-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824091
2-[2-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid
CID 118524153
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide
CID 166869256
fluoromethane;1-methyl-4-phenylmethoxybenzene
CID 91304163
4-methyl-N-[2-[4-[2-(methylamino)acetyl]piperazin-1-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120704399
N-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide
CID 71652391
N-[2-[4-(6-chloro-2-methylpyrimidin-4-yl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 167960205
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide (CID 70906019) is 4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCN2CCN(CCNS(=O)(=O)c3ccc(OCc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide?
The InChIKey is ZCIFGAKDEZCVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O5S2/c1-24-7-11-27(12-8-24)38(33,34)29-15-17-31-19-21-32(22-20-31)18-16-30-39(35,36)28-13-9-26(10-14-28)37-23-25-5-3-2-4-6-25/h2-14,29-30H,15-23H2,1H3.
What are the key properties of 4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide?
4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide has a molecular weight of 572.75 g/mol, XLogP of 2.45, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[4-[2-[(4-phenylmethoxyphenyl)sulfonylamino]ethyl]piperazin-1-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 70906019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).