4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide

C18H30N3O5S+ — CID 2236079

IUPAC4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide
SMILESCCC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)N(C)C)CC2)cc1
InChIInChI=1S/C18H29N3O5S/c1-4-18(23)15-5-7-17(8-6-15)26-14-16(22)13-20-9-11-21(12-10-20)27(24,25)19(2)3/h5-8,16,22H,4,9-14H2,1-3H3/p+1/t16-/m0/s1
InChIKeyVGDCJCZDOHZGOC-INIZCTEOSA-O
MW400.52 g/mol
LogP-0.97
Rot. Bonds9

About 4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide

4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide (PubChem CID 2236079) has the molecular formula C18H30N3O5S+ and a molecular weight of 400.52 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide
PubChem CID2236079
Molecular FormulaC18H30N3O5S+
Molecular Weight400.52 g/mol
Exact Mass400.19
IUPAC Name4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide
SMILESCCC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)N(C)C)CC2)cc1
InChIInChI=1S/C18H29N3O5S/c1-4-18(23)15-5-7-17(8-6-15)26-14-16(22)13-20-9-11-21(12-10-20)27(24,25)19(2)3/h5-8,16,22H,4,9-14H2,1-3H3/p+1/t16-/m0/s1
InChIKeyVGDCJCZDOHZGOC-INIZCTEOSA-O
XLogP-0.97
TPSA91.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 2236078
1-[4-[(2R)-2-hydroxy-3-(4-methylpiperazine-1,4-diium-1-yl)propoxy]phenyl]propan-1-one
CID 2144752
1-[4-[(2S)-2-hydroxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]propan-1-one
CID 2147540
ethyl 1-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidin-1-ium-4-carboxylate
CID 6977814
1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 24613914
(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 7361072
1-[4-[3-[4-(benzenesulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 44786575
1-[4-[(2R)-2-hydroxy-3-morpholin-4-ylpropoxy]phenyl]propan-1-one
CID 977024
[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride
CID 43834277
1-[4-[(2R)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]phenyl]propan-1-one
CID 1265839
(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(4-morpholin-4-ylsulfonylphenoxy)propan-2-ol
CID 7746018
1-[4-[(2S)-2-hydroxy-3-[4-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]piperazine-1,4-diium-1-yl]propoxy]phenyl]ethanone
CID 7414829

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide?
The IUPAC name of 4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide (CID 2236079) is 4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide is CCC(=O)c1ccc(OC[C@@H](O)C[NH+]2CCN(S(=O)(=O)N(C)C)CC2)cc1.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide?
The InChIKey is VGDCJCZDOHZGOC-INIZCTEOSA-O. The full InChI is InChI=1S/C18H29N3O5S/c1-4-18(23)15-5-7-17(8-6-15)26-14-16(22)13-20-9-11-21(12-10-20)27(24,25)19(2)3/h5-8,16,22H,4,9-14H2,1-3H3/p+1/t16-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide?
4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide has a molecular weight of 400.52 g/mol, XLogP of -0.97, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide is sourced from PubChem (CID 2236079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).