N-[[(2R,3S,4R)-4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]methanesulfonamide

C14H19N3O4S — CID 75536671

IUPACN-[[(2R,3S,4R)-4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1OC[C@@H](NCc2cccc(C#N)c2)[C@@H]1O
InChIInChI=1S/C14H19N3O4S/c1-22(19,20)17-8-13-14(18)12(9-21-13)16-7-11-4-2-3-10(5-11)6-15/h2-5,12-14,16-18H,7-9H2,1H3/t12-,13-,14+/m1/s1
InChIKeySNNMFFODOBYWNA-MCIONIFRSA-N
MW325.39 g/mol
LogP-0.67
Rot. Bonds6

About N-[[(2R,3S,4R)-4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]methanesulfonamide

N-[[(2R,3S,4R)-4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]methanesulfonamide (PubChem CID 75536671) has the molecular formula C14H19N3O4S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]methanesulfonamide
PubChem CID75536671
Molecular FormulaC14H19N3O4S
Molecular Weight325.39 g/mol
Exact Mass325.11
IUPAC NameN-[[(2R,3S,4R)-4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1OC[C@@H](NCc2cccc(C#N)c2)[C@@H]1O
InChIInChI=1S/C14H19N3O4S/c1-22(19,20)17-8-13-14(18)12(9-21-13)16-7-11-4-2-3-10(5-11)6-15/h2-5,12-14,16-18H,7-9H2,1H3/t12-,13-,14+/m1/s1
InChIKeySNNMFFODOBYWNA-MCIONIFRSA-N
XLogP-0.67
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(2R,3S,4R)-4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]cyclopropanecarboxamide
CID 75536549
N-[[4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]-2-methoxyacetamide
CID 162789722
3-[[[(1R,2S)-2-hydroxycyclohexyl]amino]methyl]benzonitrile
CID 93355798
3-[[(2-hydroxycyclohexyl)amino]methyl]benzonitrile
CID 55024109
3-[[[(1S,2R)-2-tert-butylcyclohexyl]amino]methyl]benzonitrile
CID 51683301
3-[[(2,3-dimethylcyclopentyl)amino]methyl]benzonitrile
CID 64908206
3-[[(4-methoxycyclohexyl)amino]methyl]benzonitrile
CID 113414372
3-cyano-N-[4-hydroxy-5-[(4-methylpiperazin-1-yl)methyl]oxolan-3-yl]benzenesulfonamide
CID 162799564
3-[[(2-propylcyclopropyl)amino]methyl]benzonitrile;hydrochloride
CID 115664716
3-[(1,4-dioxan-2-ylmethylamino)methyl]benzonitrile
CID 54893348
tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate
CID 107238080
4-[2-[(3-cyanophenyl)methylamino]cyclopropyl]benzamide
CID 174858317

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(2R,3S,4R)-4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]methanesulfonamide (CID 75536671) is N-[[(2R,3S,4R)-4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(2R,3S,4R)-4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(2R,3S,4R)-4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@H]1OC[C@@H](NCc2cccc(C#N)c2)[C@@H]1O.
What is the InChIKey of N-[[(2R,3S,4R)-4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]methanesulfonamide?
The InChIKey is SNNMFFODOBYWNA-MCIONIFRSA-N. The full InChI is InChI=1S/C14H19N3O4S/c1-22(19,20)17-8-13-14(18)12(9-21-13)16-7-11-4-2-3-10(5-11)6-15/h2-5,12-14,16-18H,7-9H2,1H3/t12-,13-,14+/m1/s1.
What are the key properties of N-[[(2R,3S,4R)-4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]methanesulfonamide?
N-[[(2R,3S,4R)-4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]methanesulfonamide has a molecular weight of 325.39 g/mol, XLogP of -0.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-4-[(3-cyanophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 75536671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).