N-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide

C14H22N2O4S — CID 75536695

IUPACN-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H](N(C)C)[C@@H]2O)cc1
InChIInChI=1S/C14H22N2O4S/c1-10-4-6-11(7-5-10)21(18,19)15-8-13-14(17)12(9-20-13)16(2)3/h4-7,12-15,17H,8-9H2,1-3H3/t12-,13-,14+/m1/s1
InChIKeyNFKPZEJVIURWQE-MCIONIFRSA-N
MW314.41 g/mol
LogP-0.04
Rot. Bonds5

About N-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide

N-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 75536695) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID75536695
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC NameN-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H](N(C)C)[C@@H]2O)cc1
InChIInChI=1S/C14H22N2O4S/c1-10-4-6-11(7-5-10)21(18,19)15-8-13-14(17)12(9-20-13)16(2)3/h4-7,12-15,17H,8-9H2,1-3H3/t12-,13-,14+/m1/s1
InChIKeyNFKPZEJVIURWQE-MCIONIFRSA-N
XLogP-0.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]benzenesulfonamide
CID 71770443
N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]benzenesulfonamide
CID 75410013
N-[[(2R,3S,4R)-4-[(4-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]benzenesulfonamide
CID 75536683
N-[[(2R,3S,4R)-4-[(2-fluorophenyl)methylamino]-3-hydroxyoxolan-2-yl]methyl]benzenesulfonamide
CID 75536693
N-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 75536706
N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylphenyl)methylamino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 75536707
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-methylbenzenesulfonamide
CID 11884358
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-pyrrolidin-1-yloxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 28961551
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]benzenesulfonamide
CID 28962177
N-[[(2R,3S,4R)-4-(2,2-dimethylpropylamino)-3-hydroxyoxolan-2-yl]methyl]benzenesulfonamide
CID 75367097
N-[[(2R,3S,4R)-3-hydroxy-4-(piperidin-4-ylamino)oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 75367099
N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylpiperidin-4-yl)amino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
CID 75367115

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide (CID 75536695) is N-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H](N(C)C)[C@@H]2O)cc1.
What is the InChIKey of N-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is NFKPZEJVIURWQE-MCIONIFRSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-10-4-6-11(7-5-10)21(18,19)15-8-13-14(17)12(9-20-13)16(2)3/h4-7,12-15,17H,8-9H2,1-3H3/t12-,13-,14+/m1/s1.
What are the key properties of N-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
N-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of -0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-4-(dimethylamino)-3-hydroxyoxolan-2-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 75536695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).