N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide

C20H26N2O6S2 — CID 75536713

IUPACN-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H](NCc3ccc(S(C)(=O)=O)cc3)[C@@H]2O)cc1
InChIInChI=1S/C20H26N2O6S2/c1-14-3-7-17(8-4-14)30(26,27)22-12-19-20(23)18(13-28-19)21-11-15-5-9-16(10-6-15)29(2,24)25/h3-10,18-23H,11-13H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyVKEGBOMQPFOGNA-AQNXPRMDSA-N
MW454.57 g/mol
LogP0.59
Rot. Bonds8

About N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide

N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 75536713) has the molecular formula C20H26N2O6S2 and a molecular weight of 454.57 g/mol. Its IUPAC name is N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID75536713
Molecular FormulaC20H26N2O6S2
Molecular Weight454.57 g/mol
Exact Mass454.12
IUPAC NameN-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H](NCc3ccc(S(C)(=O)=O)cc3)[C@@H]2O)cc1
InChIInChI=1S/C20H26N2O6S2/c1-14-3-7-17(8-4-14)30(26,27)22-12-19-20(23)18(13-28-19)21-11-15-5-9-16(10-6-15)29(2,24)25/h3-10,18-23H,11-13H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyVKEGBOMQPFOGNA-AQNXPRMDSA-N
XLogP0.59
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 75410013
CID 75410013
CID 75536683
CID 75536683
CID 75536693
CID 75536693
CID 75536694
CID 75536694
CID 75536706
CID 75536706
CID 75536734
CID 75536734
CID 86769006
CID 86769006
CID 75536707
CID 75536707
CID 28962177
CID 28962177
CID 38026712
CID 38026712
CID 75367099
CID 75367099
CID 75367115
CID 75367115

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide (CID 75536713) is N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC[C@H]2OC[C@@H](NCc3ccc(S(C)(=O)=O)cc3)[C@@H]2O)cc1.
What is the InChIKey of N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is VKEGBOMQPFOGNA-AQNXPRMDSA-N. The full InChI is InChI=1S/C20H26N2O6S2/c1-14-3-7-17(8-4-14)30(26,27)22-12-19-20(23)18(13-28-19)21-11-15-5-9-16(10-6-15)29(2,24)25/h3-10,18-23H,11-13H2,1-2H3/t18-,19-,20+/m1/s1.
What are the key properties of N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide?
N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 454.57 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R)-3-hydroxy-4-[(4-methylsulfonylphenyl)methylamino]oxolan-2-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 75536713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).