2,5-dichloro-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide

C26H27Cl2N3O4S — CID 94862795

IUPAC2,5-dichloro-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C26H27Cl2N3O4S/c1-35-24-10-6-5-9-23(24)30-13-15-31(16-14-30)26(32)22(17-19-7-3-2-4-8-19)29-36(33,34)25-18-20(27)11-12-21(25)28/h2-12,18,22,29H,13-17H2,1H3/t22-/m0/s1
InChIKeyUTQGBHYAQYJULT-QFIPXVFZSA-N
MW548.49 g/mol
LogP4.24
Rot. Bonds8

About 2,5-dichloro-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide

2,5-dichloro-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide (PubChem CID 94862795) has the molecular formula C26H27Cl2N3O4S and a molecular weight of 548.49 g/mol. Its IUPAC name is 2,5-dichloro-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
PubChem CID94862795
Molecular FormulaC26H27Cl2N3O4S
Molecular Weight548.49 g/mol
Exact Mass547.11
IUPAC Name2,5-dichloro-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
SMILESCOc1ccccc1N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C26H27Cl2N3O4S/c1-35-24-10-6-5-9-23(24)30-13-15-31(16-14-30)26(32)22(17-19-7-3-2-4-8-19)29-36(33,34)25-18-20(27)11-12-21(25)28/h2-12,18,22,29H,13-17H2,1H3/t22-/m0/s1
InChIKeyUTQGBHYAQYJULT-QFIPXVFZSA-N
XLogP4.24
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.49
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-dichloro-N-[(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 94862792
2,5-dichloro-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 94862790
2,5-dichloro-N-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzenesulfonamide
CID 30142830
N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 43889005
2,5-dichloro-N-[(2S)-1-morpholin-4-yl-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30142856
3-chloro-N-[(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzenesulfonamide
CID 94862849
4-ethoxy-N-[(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide
CID 30144466
3-chloro-N-[(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-methoxybenzenesulfonamide
CID 94862850
N-[1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]thiophene-2-sulfonamide
CID 22422642
(2S)-2-[(5-chloro-2-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28542324
2-methoxy-5-methyl-N-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)benzenesulfonamide
CID 43888990
N-[(2R)-1-(4-ethylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-2-methoxy-5-methylbenzenesulfonamide
CID 30143452

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide (CID 94862795) is 2,5-dichloro-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide is COc1ccccc1N1CCN(C(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 2,5-dichloro-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
The InChIKey is UTQGBHYAQYJULT-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27Cl2N3O4S/c1-35-24-10-6-5-9-23(24)30-13-15-31(16-14-30)26(32)22(17-19-7-3-2-4-8-19)29-36(33,34)25-18-20(27)11-12-21(25)28/h2-12,18,22,29H,13-17H2,1H3/t22-/m0/s1.
What are the key properties of 2,5-dichloro-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide?
2,5-dichloro-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide has a molecular weight of 548.49 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzenesulfonamide is sourced from PubChem (CID 94862795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).