4-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide

C18H29N3O5S — CID 2236078

IUPAC4-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCCC(=O)c1ccc(OC[C@H](O)CN2CCN(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/t16-/m1/s1
InChIKeyVGDCJCZDOHZGOC-MRXNPFEDSA-N
MW399.51 g/mol
LogP0.44
Rot. Bonds9

About 4-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide

4-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 2236078) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is 4-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID2236078
Molecular FormulaC18H29N3O5S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC Name4-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCCC(=O)c1ccc(OC[C@H](O)CN2CCN(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/t16-/m1/s1
InChIKeyVGDCJCZDOHZGOC-MRXNPFEDSA-N
XLogP0.44
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[3-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 24613914
4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide
CID 2236079
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
1-[4-[(2S)-2-hydroxy-3-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propoxy]phenyl]propan-1-one
CID 26918029
N-[4-[4-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 2950409
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 7060493
1-[4-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 1094949
1-[4-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl]ethanone
CID 4227652
1-[4-[(2R)-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 7473121
1-[4-[3-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one
CID 87013325
4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]benzoic acid
CID 3151266

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide (CID 2236078) is 4-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide is CCC(=O)c1ccc(OC[C@H](O)CN2CCN(S(=O)(=O)N(C)C)CC2)cc1.
What is the InChIKey of 4-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is VGDCJCZDOHZGOC-MRXNPFEDSA-N. 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/t16-/m1/s1.
What are the key properties of 4-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 399.51 g/mol, XLogP of 0.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 2236078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).