(2S)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol

C23H29Cl2N3O5S — CID 98387923

IUPAC(2S)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol
SMILESO=S(=O)(c1ccc(OC[C@@H](O)CN2CCN(c3ccccc3Cl)CC2)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C23H29Cl2N3O5S/c24-20-3-1-2-4-22(20)27-9-7-26(8-10-27)16-18(29)17-33-23-6-5-19(15-21(23)25)34(30,31)28-11-13-32-14-12-28/h1-6,15,18,29H,7-14,16-17H2/t18-/m0/s1
InChIKeyPBMWUKNHVHKXFK-SFHVURJKSA-N
MW530.47 g/mol
LogP2.58
Rot. Bonds8

About (2S)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol

(2S)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 98387923) has the molecular formula C23H29Cl2N3O5S and a molecular weight of 530.47 g/mol. Its IUPAC name is (2S)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol
PubChem CID98387923
Molecular FormulaC23H29Cl2N3O5S
Molecular Weight530.47 g/mol
Exact Mass529.12
IUPAC Name(2S)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol
SMILESO=S(=O)(c1ccc(OC[C@@H](O)CN2CCN(c3ccccc3Cl)CC2)c(Cl)c1)N1CCOCC1
InChIInChI=1S/C23H29Cl2N3O5S/c24-20-3-1-2-4-22(20)27-9-7-26(8-10-27)16-18(29)17-33-23-6-5-19(15-21(23)25)34(30,31)28-11-13-32-14-12-28/h1-6,15,18,29H,7-14,16-17H2/t18-/m0/s1
InChIKeyPBMWUKNHVHKXFK-SFHVURJKSA-N
XLogP2.58
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 98387924
hydron;1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol;chloride
CID 2998562
1-[2-chloro-4-[3-chloro-4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]sulfonylphenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 4599450
(2R)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-(cyclopropylamino)propan-2-ol
CID 7440472
(2S)-1-(2-chlorophenoxy)-3-morpholin-4-ylpropan-2-ol
CID 34207051
(2S)-1-(4-benzylpiperazin-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 30729738
(2R)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-(furan-2-ylmethylamino)propan-2-ol
CID 2409096
4-[4-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethoxy]phenyl]sulfonylmorpholine
CID 55471571
1-(2-chlorophenoxy)-3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-2-ol
CID 112799354
1-(1-adamantylamino)-3-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 3409221
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 2999407
2-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)acetate
CID 7457826

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol (CID 98387923) is (2S)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol is O=S(=O)(c1ccc(OC[C@@H](O)CN2CCN(c3ccccc3Cl)CC2)c(Cl)c1)N1CCOCC1.
What is the InChIKey of (2S)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is PBMWUKNHVHKXFK-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29Cl2N3O5S/c24-20-3-1-2-4-22(20)27-9-7-26(8-10-27)16-18(29)17-33-23-6-5-19(15-21(23)25)34(30,31)28-11-13-32-14-12-28/h1-6,15,18,29H,7-14,16-17H2/t18-/m0/s1.
What are the key properties of (2S)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol?
(2S)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 530.47 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-chloro-4-morpholin-4-ylsulfonylphenoxy)-3-[4-(2-chlorophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 98387923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).