(3R,4S)-1-(benzenesulfonyl)-3-[(pentan-3-ylamino)methyl]piperidine-3,4-diol

C17H28N2O4S — CID 155994826

IUPAC(3R,4S)-1-(benzenesulfonyl)-3-[(pentan-3-ylamino)methyl]piperidine-3,4-diol
SMILESCCC(CC)NC[C@@]1(O)CN(S(=O)(=O)c2ccccc2)CC[C@@H]1O
InChIInChI=1S/C17H28N2O4S/c1-3-14(4-2)18-12-17(21)13-19(11-10-16(17)20)24(22,23)15-8-6-5-7-9-15/h5-9,14,16,18,20-21H,3-4,10-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyHOMDRWOXOKSQFK-DLBZAZTESA-N
MW356.49 g/mol
LogP0.95
Rot. Bonds7

About (3R,4S)-1-(benzenesulfonyl)-3-[(pentan-3-ylamino)methyl]piperidine-3,4-diol

(3R,4S)-1-(benzenesulfonyl)-3-[(pentan-3-ylamino)methyl]piperidine-3,4-diol (PubChem CID 155994826) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is (3R,4S)-1-(benzenesulfonyl)-3-[(pentan-3-ylamino)methyl]piperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-1-(benzenesulfonyl)-3-[(pentan-3-ylamino)methyl]piperidine-3,4-diol
PubChem CID155994826
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Name(3R,4S)-1-(benzenesulfonyl)-3-[(pentan-3-ylamino)methyl]piperidine-3,4-diol
SMILESCCC(CC)NC[C@@]1(O)CN(S(=O)(=O)c2ccccc2)CC[C@@H]1O
InChIInChI=1S/C17H28N2O4S/c1-3-14(4-2)18-12-17(21)13-19(11-10-16(17)20)24(22,23)15-8-6-5-7-9-15/h5-9,14,16,18,20-21H,3-4,10-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyHOMDRWOXOKSQFK-DLBZAZTESA-N
XLogP0.95
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-N-ethylethanamine
CID 64586716
1-(benzenesulfonyl)-3-butan-2-ylpyrrolidine
CID 134383141
(3S,4S)-3-(cyclopropylmethyl)-1-(4-ethoxyphenyl)sulfonyl-4-hydroxypiperidine-3-carboxylic acid
CID 135115367
N-[1-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperidin-4-yl]benzenesulfonamide
CID 40952437
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
(3S,4S)-4-hydroxy-3-propyl-1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 135113448
N-[1-(benzenesulfonyl)piperidin-4-yl]butanamide
CID 61073647
(3S,4R)-1-(3-fluorophenyl)sulfonyl-4-hydroxy-3-propylpiperidine-3-carboxylic acid
CID 135115337
(3S)-1-(benzenesulfonyl)-N,N-dimethylpyrrolidin-3-amine
CID 141202657
2-[1-(benzenesulfonyl)piperidin-4-yl]-N-[2-(diethylamino)propyl]acetamide
CID 110353175
1-(benzenesulfonyl)-N-[3-(diethylaminomethyl)phenyl]piperidine-4-carboxamide
CID 43073815
1-(benzenesulfonyl)-3,3-dimethylpyrrolidine
CID 13427462

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(benzenesulfonyl)-3-[(pentan-3-ylamino)methyl]piperidine-3,4-diol?
The IUPAC name of (3R,4S)-1-(benzenesulfonyl)-3-[(pentan-3-ylamino)methyl]piperidine-3,4-diol (CID 155994826) is (3R,4S)-1-(benzenesulfonyl)-3-[(pentan-3-ylamino)methyl]piperidine-3,4-diol.
What is the SMILES notation for (3R,4S)-1-(benzenesulfonyl)-3-[(pentan-3-ylamino)methyl]piperidine-3,4-diol?
The canonical SMILES for (3R,4S)-1-(benzenesulfonyl)-3-[(pentan-3-ylamino)methyl]piperidine-3,4-diol is CCC(CC)NC[C@@]1(O)CN(S(=O)(=O)c2ccccc2)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-1-(benzenesulfonyl)-3-[(pentan-3-ylamino)methyl]piperidine-3,4-diol?
The InChIKey is HOMDRWOXOKSQFK-DLBZAZTESA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-3-14(4-2)18-12-17(21)13-19(11-10-16(17)20)24(22,23)15-8-6-5-7-9-15/h5-9,14,16,18,20-21H,3-4,10-13H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of (3R,4S)-1-(benzenesulfonyl)-3-[(pentan-3-ylamino)methyl]piperidine-3,4-diol?
(3R,4S)-1-(benzenesulfonyl)-3-[(pentan-3-ylamino)methyl]piperidine-3,4-diol has a molecular weight of 356.49 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(benzenesulfonyl)-3-[(pentan-3-ylamino)methyl]piperidine-3,4-diol is sourced from PubChem (CID 155994826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).