3-[[1-[hydroxy-(3-methoxyphenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid

C16H25NO5S — CID 11976873

IUPAC3-[[1-[hydroxy-(3-methoxyphenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid
SMILESCOc1cccc(C(O)C2(NCCCS(=O)(=O)O)CCCC2)c1
InChIInChI=1S/C16H25NO5S/c1-22-14-7-4-6-13(12-14)15(18)16(8-2-3-9-16)17-10-5-11-23(19,20)21/h4,6-7,12,15,17-18H,2-3,5,8-11H2,1H3,(H,19,20,21)
InChIKeyCTUFTYIFLTVUQC-UHFFFAOYSA-N
MW343.44 g/mol
LogP1.91
Rot. Bonds8

About 3-[[1-[hydroxy-(3-methoxyphenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid

3-[[1-[hydroxy-(3-methoxyphenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid (PubChem CID 11976873) has the molecular formula C16H25NO5S and a molecular weight of 343.44 g/mol. Its IUPAC name is 3-[[1-[hydroxy-(3-methoxyphenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[1-[hydroxy-(3-methoxyphenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid
PubChem CID11976873
Molecular FormulaC16H25NO5S
Molecular Weight343.44 g/mol
Exact Mass343.15
IUPAC Name3-[[1-[hydroxy-(3-methoxyphenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid
SMILESCOc1cccc(C(O)C2(NCCCS(=O)(=O)O)CCCC2)c1
InChIInChI=1S/C16H25NO5S/c1-22-14-7-4-6-13(12-14)15(18)16(8-2-3-9-16)17-10-5-11-23(19,20)21/h4,6-7,12,15,17-18H,2-3,5,8-11H2,1H3,(H,19,20,21)
InChIKeyCTUFTYIFLTVUQC-UHFFFAOYSA-N
XLogP1.91
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-2-[(1-methylcyclohexyl)amino]ethanol
CID 81133448
N-[(1-hydroxycyclopentyl)methyl]-2-(3-methoxyphenyl)ethanesulfonamide
CID 110626462
1-amino-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 119765478
1,1-difluoro-3-(3-methoxyphenyl)propane-2-sulfonic acid
CID 175877382
methyl N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamate
CID 110663358
1-cyano-N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]cyclobutane-1-carboxamide
CID 111434813
N-[1-(3-methoxyphenyl)ethyl]butane-1-sulfonamide
CID 22201304
2-(1-aminocyclopentyl)-N-[(1S)-1-(3-methoxyphenyl)ethyl]acetamide
CID 81373583
1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide
CID 83086763
1-[2-[ethylsulfamoyl(methyl)amino]-1-hydroxyethyl]-3-methoxybenzene
CID 110629589
(1-ethoxycyclopentyl)-(3-ethoxyphenyl)methanol
CID 116753198
(1-ethoxycyclohexyl)-(3-methoxyphenyl)methanamine
CID 116763600

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[hydroxy-(3-methoxyphenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[1-[hydroxy-(3-methoxyphenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid (CID 11976873) is 3-[[1-[hydroxy-(3-methoxyphenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[1-[hydroxy-(3-methoxyphenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[1-[hydroxy-(3-methoxyphenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid is COc1cccc(C(O)C2(NCCCS(=O)(=O)O)CCCC2)c1.
What is the InChIKey of 3-[[1-[hydroxy-(3-methoxyphenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid?
The InChIKey is CTUFTYIFLTVUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-22-14-7-4-6-13(12-14)15(18)16(8-2-3-9-16)17-10-5-11-23(19,20)21/h4,6-7,12,15,17-18H,2-3,5,8-11H2,1H3,(H,19,20,21).
What are the key properties of 3-[[1-[hydroxy-(3-methoxyphenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid?
3-[[1-[hydroxy-(3-methoxyphenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid has a molecular weight of 343.44 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[hydroxy-(3-methoxyphenyl)methyl]cyclopentyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 11976873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).