2-[[(3S)-4-(2,4-dichloro-6-methylphenyl)sulfonylmorpholin-3-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanone

C25H38Cl2N4O5S — CID 90733422

IUPAC2-[[(3S)-4-(2,4-dichloro-6-methylphenyl)sulfonylmorpholin-3-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanone
SMILESCc1cc(Cl)cc(Cl)c1S(=O)(=O)N1CCOC[C@H]1COCC(=O)N1CCN(CCCN2CCCC2)CC1
InChIInChI=1S/C25H38Cl2N4O5S/c1-20-15-21(26)16-23(27)25(20)37(33,34)31-13-14-35-17-22(31)18-36-19-24(32)30-11-9-29(10-12-30)8-4-7-28-5-2-3-6-28/h15-16,22H,2-14,17-19H2,1H3/t22-/m0/s1
InChIKeyJTQIHXCELALCEC-QFIPXVFZSA-N
MW577.58 g/mol
LogP2.34
Rot. Bonds10

About 2-[[(3S)-4-(2,4-dichloro-6-methylphenyl)sulfonylmorpholin-3-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanone

2-[[(3S)-4-(2,4-dichloro-6-methylphenyl)sulfonylmorpholin-3-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanone (PubChem CID 90733422) has the molecular formula C25H38Cl2N4O5S and a molecular weight of 577.58 g/mol. Its IUPAC name is 2-[[(3S)-4-(2,4-dichloro-6-methylphenyl)sulfonylmorpholin-3-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(3S)-4-(2,4-dichloro-6-methylphenyl)sulfonylmorpholin-3-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanone
PubChem CID90733422
Molecular FormulaC25H38Cl2N4O5S
Molecular Weight577.58 g/mol
Exact Mass576.19
IUPAC Name2-[[(3S)-4-(2,4-dichloro-6-methylphenyl)sulfonylmorpholin-3-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanone
SMILESCc1cc(Cl)cc(Cl)c1S(=O)(=O)N1CCOC[C@H]1COCC(=O)N1CCN(CCCN2CCCC2)CC1
InChIInChI=1S/C25H38Cl2N4O5S/c1-20-15-21(26)16-23(27)25(20)37(33,34)31-13-14-35-17-22(31)18-36-19-24(32)30-11-9-29(10-12-30)8-4-7-28-5-2-3-6-28/h15-16,22H,2-14,17-19H2,1H3/t22-/m0/s1
InChIKeyJTQIHXCELALCEC-QFIPXVFZSA-N
XLogP2.34
TPSA82.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.58
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[2-[[(3S)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylmorpholin-3-yl]methoxy]acetyl]piperazin-1-yl]butanenitrile
CID 91226338
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonyl-4-methylpiperazin-2-yl]methoxy]-1-[4-(3-morpholin-4-ylpropyl)piperazin-1-yl]ethanone
CID 143534574
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[2-(2,5-dimethylpyrrol-1-yl)ethyl]piperazin-1-yl]ethanone
CID 67454411
2-[[1-(2,6-dichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]ethanone
CID 67454837
2-[[(2S)-1-(2,4-dichloro-6-methylphenyl)sulfonyl-4,4-difluoropiperidin-2-yl]methoxy]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 91419119
2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-4-ium-1-yl]ethanone
CID 143534448
1-[4-[3-(dimethylamino)propyl]piperazin-1-yl]-2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]ethanone
CID 143534351
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[[1-(2,4,6-trichlorophenyl)sulfonylpyrrolidin-2-yl]methoxy]ethanone
CID 67455485
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 68782081
2-[[1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-1-(4-morpholin-4-ylpiperidin-1-yl)ethanone
CID 67454278
2-[[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]methoxy]-1-[4-(2-methoxyethyl)piperazin-1-yl]ethanone
CID 24944730
2-[[4-(4-methoxy-2,6-dimethylphenyl)sulfonylthiomorpholin-3-yl]methoxy]-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 71165980

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-4-(2,4-dichloro-6-methylphenyl)sulfonylmorpholin-3-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[[(3S)-4-(2,4-dichloro-6-methylphenyl)sulfonylmorpholin-3-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanone (CID 90733422) is 2-[[(3S)-4-(2,4-dichloro-6-methylphenyl)sulfonylmorpholin-3-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[(3S)-4-(2,4-dichloro-6-methylphenyl)sulfonylmorpholin-3-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[(3S)-4-(2,4-dichloro-6-methylphenyl)sulfonylmorpholin-3-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanone is Cc1cc(Cl)cc(Cl)c1S(=O)(=O)N1CCOC[C@H]1COCC(=O)N1CCN(CCCN2CCCC2)CC1.
What is the InChIKey of 2-[[(3S)-4-(2,4-dichloro-6-methylphenyl)sulfonylmorpholin-3-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanone?
The InChIKey is JTQIHXCELALCEC-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H38Cl2N4O5S/c1-20-15-21(26)16-23(27)25(20)37(33,34)31-13-14-35-17-22(31)18-36-19-24(32)30-11-9-29(10-12-30)8-4-7-28-5-2-3-6-28/h15-16,22H,2-14,17-19H2,1H3/t22-/m0/s1.
What are the key properties of 2-[[(3S)-4-(2,4-dichloro-6-methylphenyl)sulfonylmorpholin-3-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanone?
2-[[(3S)-4-(2,4-dichloro-6-methylphenyl)sulfonylmorpholin-3-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanone has a molecular weight of 577.58 g/mol, XLogP of 2.34, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-4-(2,4-dichloro-6-methylphenyl)sulfonylmorpholin-3-yl]methoxy]-1-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 90733422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).