N-[(2R,3S)-5-hydroxy-2-methyl-1-phenylmethoxypentan-3-yl]-4-methylbenzenesulfonamide

C20H27NO4S — CID 135050564

IUPACN-[(2R,3S)-5-hydroxy-2-methyl-1-phenylmethoxypentan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCO)[C@@H](C)COCc2ccccc2)cc1
InChIInChI=1S/C20H27NO4S/c1-16-8-10-19(11-9-16)26(23,24)21-20(12-13-22)17(2)14-25-15-18-6-4-3-5-7-18/h3-11,17,20-22H,12-15H2,1-2H3/t17-,20-/m0/s1
InChIKeyBHTCQIFOPIQTFO-PXNSSMCTSA-N
MW377.51 g/mol
LogP2.88
Rot. Bonds10

About N-[(2R,3S)-5-hydroxy-2-methyl-1-phenylmethoxypentan-3-yl]-4-methylbenzenesulfonamide

N-[(2R,3S)-5-hydroxy-2-methyl-1-phenylmethoxypentan-3-yl]-4-methylbenzenesulfonamide (PubChem CID 135050564) has the molecular formula C20H27NO4S and a molecular weight of 377.51 g/mol. Its IUPAC name is N-[(2R,3S)-5-hydroxy-2-methyl-1-phenylmethoxypentan-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-5-hydroxy-2-methyl-1-phenylmethoxypentan-3-yl]-4-methylbenzenesulfonamide
PubChem CID135050564
Molecular FormulaC20H27NO4S
Molecular Weight377.51 g/mol
Exact Mass377.17
IUPAC NameN-[(2R,3S)-5-hydroxy-2-methyl-1-phenylmethoxypentan-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCO)[C@@H](C)COCc2ccccc2)cc1
InChIInChI=1S/C20H27NO4S/c1-16-8-10-19(11-9-16)26(23,24)21-20(12-13-22)17(2)14-25-15-18-6-4-3-5-7-18/h3-11,17,20-22H,12-15H2,1-2H3/t17-,20-/m0/s1
InChIKeyBHTCQIFOPIQTFO-PXNSSMCTSA-N
XLogP2.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-5-hydroxy-2-methyl-1-phenylmethoxypentan-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2R,3S)-5-hydroxy-2-methyl-1-phenylmethoxypentan-3-yl]-4-methylbenzenesulfonamide (CID 135050564) is N-[(2R,3S)-5-hydroxy-2-methyl-1-phenylmethoxypentan-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-5-hydroxy-2-methyl-1-phenylmethoxypentan-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-5-hydroxy-2-methyl-1-phenylmethoxypentan-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](CCO)[C@@H](C)COCc2ccccc2)cc1.
What is the InChIKey of N-[(2R,3S)-5-hydroxy-2-methyl-1-phenylmethoxypentan-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is BHTCQIFOPIQTFO-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H27NO4S/c1-16-8-10-19(11-9-16)26(23,24)21-20(12-13-22)17(2)14-25-15-18-6-4-3-5-7-18/h3-11,17,20-22H,12-15H2,1-2H3/t17-,20-/m0/s1.
What are the key properties of N-[(2R,3S)-5-hydroxy-2-methyl-1-phenylmethoxypentan-3-yl]-4-methylbenzenesulfonamide?
N-[(2R,3S)-5-hydroxy-2-methyl-1-phenylmethoxypentan-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 377.51 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-5-hydroxy-2-methyl-1-phenylmethoxypentan-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135050564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).