1-[2,3-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride

C27H31Cl3N2O4S — CID 14751807

IUPAC1-[2,3-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
SMILESCc1ccc(S(=O)(=O)c2ccc(OCC(O)CN3CCN(c4ccccc4C)CC3)c(Cl)c2Cl)cc1.Cl
InChIInChI=1S/C27H30Cl2N2O4S.ClH/c1-19-7-9-22(10-8-19)36(33,34)25-12-11-24(26(28)27(25)29)35-18-21(32)17-30-13-15-31(16-14-30)23-6-4-3-5-20(23)2;/h3-12,21,32H,13-18H2,1-2H3;1H
InChIKeyHGXOLWWGNXYAOC-UHFFFAOYSA-N
MW585.98 g/mol
LogP5.43
Rot. Bonds8

About 1-[2,3-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride

1-[2,3-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride (PubChem CID 14751807) has the molecular formula C27H31Cl3N2O4S and a molecular weight of 585.98 g/mol. Its IUPAC name is 1-[2,3-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[2,3-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
PubChem CID14751807
Molecular FormulaC27H31Cl3N2O4S
Molecular Weight585.98 g/mol
Exact Mass584.11
IUPAC Name1-[2,3-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride
SMILESCc1ccc(S(=O)(=O)c2ccc(OCC(O)CN3CCN(c4ccccc4C)CC3)c(Cl)c2Cl)cc1.Cl
InChIInChI=1S/C27H30Cl2N2O4S.ClH/c1-19-7-9-22(10-8-19)36(33,34)25-12-11-24(26(28)27(25)29)35-18-21(32)17-30-13-15-31(16-14-30)23-6-4-3-5-20(23)2;/h3-12,21,32H,13-18H2,1-2H3;1H
InChIKeyHGXOLWWGNXYAOC-UHFFFAOYSA-N
XLogP5.43
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.98
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
The IUPAC name of 1-[2,3-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride (CID 14751807) is 1-[2,3-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[2,3-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[2,3-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride is Cc1ccc(S(=O)(=O)c2ccc(OCC(O)CN3CCN(c4ccccc4C)CC3)c(Cl)c2Cl)cc1.Cl.
What is the InChIKey of 1-[2,3-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
The InChIKey is HGXOLWWGNXYAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N2O4S.ClH/c1-19-7-9-22(10-8-19)36(33,34)25-12-11-24(26(28)27(25)29)35-18-21(32)17-30-13-15-31(16-14-30)23-6-4-3-5-20(23)2;/h3-12,21,32H,13-18H2,1-2H3;1H.
What are the key properties of 1-[2,3-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride?
1-[2,3-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride has a molecular weight of 585.98 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dichloro-4-(4-methylphenyl)sulfonylphenoxy]-3-[4-(2-methylphenyl)piperazin-1-yl]propan-2-ol;hydrochloride is sourced from PubChem (CID 14751807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).