(2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol

C18H31N3O5S+2 — CID 9322006

IUPAC(2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)C[NH+]3CCOCC3)CC2)cc1
InChIInChI=1S/C18H29N3O5S/c1-25-17-2-4-18(5-3-17)27(23,24)21-8-6-19(7-9-21)14-16(22)15-20-10-12-26-13-11-20/h2-5,16,22H,6-15H2,1H3/p+2/t16-/m1/s1
InChIKeyYYIBUZVANYPDAP-MRXNPFEDSA-P
MW401.53 g/mol
LogP-3.14
Rot. Bonds7

About (2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol

(2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol (PubChem CID 9322006) has the molecular formula C18H31N3O5S+2 and a molecular weight of 401.53 g/mol. Its IUPAC name is (2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol
PubChem CID9322006
Molecular FormulaC18H31N3O5S+2
Molecular Weight401.53 g/mol
Exact Mass401.20
IUPAC Name(2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol
SMILESCOc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)C[NH+]3CCOCC3)CC2)cc1
InChIInChI=1S/C18H29N3O5S/c1-25-17-2-4-18(5-3-17)27(23,24)21-8-6-19(7-9-21)14-16(22)15-20-10-12-26-13-11-20/h2-5,16,22H,6-15H2,1H3/p+2/t16-/m1/s1
InChIKeyYYIBUZVANYPDAP-MRXNPFEDSA-P
XLogP-3.14
TPSA84.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 5-3.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol with MolForge

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Related Compounds

(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 7746018
(2R)-1-morpholin-4-ium-4-yl-3-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)propan-2-ol
CID 9449991
4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]phenol
CID 4298033
1-[(2-methoxyphenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazin-1-ium
CID 4755340
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methoxyphenyl)ethanone
CID 5056586
1-(4-methoxyphenyl)sulfonyl-4-[(4-methylsulfanylphenyl)methyl]piperazin-4-ium
CID 4748185
1-(4-methoxyphenyl)sulfonyl-4-(3-phenoxypropyl)piperazin-4-ium
CID 9036549
4-methoxy-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 28563195
3-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 46479984
(4-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16578079
(2R)-1-[2-(4-methoxyphenyl)indol-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol
CID 6963876
N-[(2S)-2-hydroxy-3-morpholin-4-ium-4-ylpropyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 6960214

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol?
The IUPAC name of (2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol (CID 9322006) is (2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol.
What is the SMILES notation for (2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol?
The canonical SMILES for (2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol is COc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)C[NH+]3CCOCC3)CC2)cc1.
What is the InChIKey of (2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol?
The InChIKey is YYIBUZVANYPDAP-MRXNPFEDSA-P. The full InChI is InChI=1S/C18H29N3O5S/c1-25-17-2-4-18(5-3-17)27(23,24)21-8-6-19(7-9-21)14-16(22)15-20-10-12-26-13-11-20/h2-5,16,22H,6-15H2,1H3/p+2/t16-/m1/s1.
What are the key properties of (2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol?
(2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol has a molecular weight of 401.53 g/mol, XLogP of -3.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-3-morpholin-4-ium-4-ylpropan-2-ol is sourced from PubChem (CID 9322006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).