[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]methanesulfonic acid

C14H23N3O4S — CID 175239692

IUPAC[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]methanesulfonic acid
SMILESO=S(=O)(O)CNc1ccc(N2CCN(CCCO)CC2)cc1
InChIInChI=1S/C14H23N3O4S/c18-11-1-6-16-7-9-17(10-8-16)14-4-2-13(3-5-14)15-12-22(19,20)21/h2-5,15,18H,1,6-12H2,(H,19,20,21)
InChIKeyBIJQVCKEEOGPTL-UHFFFAOYSA-N
MW329.42 g/mol
LogP0.45
Rot. Bonds7

About [4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]methanesulfonic acid

[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]methanesulfonic acid (PubChem CID 175239692) has the molecular formula C14H23N3O4S and a molecular weight of 329.42 g/mol. Its IUPAC name is [4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]methanesulfonic acid.

Molecular Properties

Compound Name[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]methanesulfonic acid
PubChem CID175239692
Molecular FormulaC14H23N3O4S
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]methanesulfonic acid
SMILESO=S(=O)(O)CNc1ccc(N2CCN(CCCO)CC2)cc1
InChIInChI=1S/C14H23N3O4S/c18-11-1-6-16-7-9-17(10-8-16)14-4-2-13(3-5-14)15-12-22(19,20)21/h2-5,15,18H,1,6-12H2,(H,19,20,21)
InChIKeyBIJQVCKEEOGPTL-UHFFFAOYSA-N
XLogP0.45
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-(4-hydroxybutyl)piperazin-1-yl]benzenesulfonic acid
CID 91297710
4-[4-(4-propylpiperazin-1-yl)anilino]butan-1-ol
CID 112721252
4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid
CID 22147110
5-[4-(4-ethylpiperazin-1-yl)anilino]pentan-1-ol
CID 112721979
6-(4-piperidin-1-ylanilino)hexan-1-ol
CID 103867999
3-[4-[4-(2-methylpropyl)phenyl]piperazin-1-yl]propane-1-sulfonic acid
CID 19848653
4-[4-(4-propan-2-ylpiperazin-1-yl)anilino]butan-1-ol
CID 112721082
3-[4-(4-isothiocyanatophenyl)piperazin-1-yl]propan-1-ol;methane
CID 161020265
N'-(4-chlorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]oxamide
CID 42389768
2-[4-(4-bromophenyl)piperazin-1-yl]ethanol
CID 82124353
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide
CID 63310106
6-[4-(6-amino-3-pyridinyl)piperazin-1-yl]hexan-1-ol
CID 107704033

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]methanesulfonic acid?
The IUPAC name of [4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]methanesulfonic acid (CID 175239692) is [4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]methanesulfonic acid.
What is the SMILES notation for [4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]methanesulfonic acid?
The canonical SMILES for [4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]methanesulfonic acid is O=S(=O)(O)CNc1ccc(N2CCN(CCCO)CC2)cc1.
What is the InChIKey of [4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]methanesulfonic acid?
The InChIKey is BIJQVCKEEOGPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4S/c18-11-1-6-16-7-9-17(10-8-16)14-4-2-13(3-5-14)15-12-22(19,20)21/h2-5,15,18H,1,6-12H2,(H,19,20,21).
What are the key properties of [4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]methanesulfonic acid?
[4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]methanesulfonic acid has a molecular weight of 329.42 g/mol, XLogP of 0.45, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-hydroxypropyl)piperazin-1-yl]anilino]methanesulfonic acid is sourced from PubChem (CID 175239692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).