N-[3-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-3-chloropropane-1-sulfonamide

C13H25ClN2O3S — CID 173480129

IUPACN-[3-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-3-chloropropane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCC(O)CN1[C@@H]2CCC[C@H]1CC2
InChIInChI=1S/C13H25ClN2O3S/c14-7-2-8-20(18,19)15-9-13(17)10-16-11-3-1-4-12(16)6-5-11/h11-13,15,17H,1-10H2/t11-,12+,13?
InChIKeyRQCCHVASIBMKHO-FUNVUKJBSA-N
MW324.87 g/mol
LogP0.91
Rot. Bonds8

About N-[3-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-3-chloropropane-1-sulfonamide

N-[3-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-3-chloropropane-1-sulfonamide (PubChem CID 173480129) has the molecular formula C13H25ClN2O3S and a molecular weight of 324.87 g/mol. Its IUPAC name is N-[3-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-3-chloropropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-3-chloropropane-1-sulfonamide
PubChem CID173480129
Molecular FormulaC13H25ClN2O3S
Molecular Weight324.87 g/mol
Exact Mass324.13
IUPAC NameN-[3-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-3-chloropropane-1-sulfonamide
SMILESO=S(=O)(CCCCl)NCC(O)CN1[C@@H]2CCC[C@H]1CC2
InChIInChI=1S/C13H25ClN2O3S/c14-7-2-8-20(18,19)15-9-13(17)10-16-11-3-1-4-12(16)6-5-11/h11-13,15,17H,1-10H2/t11-,12+,13?
InChIKeyRQCCHVASIBMKHO-FUNVUKJBSA-N
XLogP0.91
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.87
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-3-chloropropane-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

N-[3-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]acetamide
CID 70872049
2-chloro-N-(2-cyclopropyl-2-hydroxyethyl)ethanesulfonamide
CID 107651943
3-chloro-N-[2-(dimethylamino)-3-methylbutyl]propane-1-sulfonamide
CID 61250449
3-chloro-N-[(2-hydroxycyclohexyl)methyl]propane-1-sulfonamide
CID 64912535
3-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]propane-1-sulfonamide
CID 43654453
3-chloro-N-[2-(dimethylamino)-3-ethylpentyl]propane-1-sulfonamide
CID 61248209
3-chloro-N-(thiolan-2-ylmethyl)propane-1-sulfonamide
CID 80586248
6-chloro-N-cyclopentylhexane-1-sulfonamide
CID 22111628
4-chloro-N-[(2-hydroxycyclohexyl)methyl]butane-1-sulfonamide
CID 116816252
3-chloro-N-[2-(2-hydroxyethyl)pentyl]propane-1-sulfonamide
CID 106115961
N-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]ethanesulfonamide
CID 111439988
3-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]propane-1-sulfonamide
CID 61057903

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-3-chloropropane-1-sulfonamide?
The IUPAC name of N-[3-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-3-chloropropane-1-sulfonamide (CID 173480129) is N-[3-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-3-chloropropane-1-sulfonamide.
What is the SMILES notation for N-[3-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-3-chloropropane-1-sulfonamide?
The canonical SMILES for N-[3-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-3-chloropropane-1-sulfonamide is O=S(=O)(CCCCl)NCC(O)CN1[C@@H]2CCC[C@H]1CC2.
What is the InChIKey of N-[3-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-3-chloropropane-1-sulfonamide?
The InChIKey is RQCCHVASIBMKHO-FUNVUKJBSA-N. The full InChI is InChI=1S/C13H25ClN2O3S/c14-7-2-8-20(18,19)15-9-13(17)10-16-11-3-1-4-12(16)6-5-11/h11-13,15,17H,1-10H2/t11-,12+,13?.
What are the key properties of N-[3-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-3-chloropropane-1-sulfonamide?
N-[3-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-3-chloropropane-1-sulfonamide has a molecular weight of 324.87 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxypropyl]-3-chloropropane-1-sulfonamide is sourced from PubChem (CID 173480129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).