N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide

C16H19NO3S — CID 10902825

IUPACN-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)[C@H](O)c2ccccc2)cc1
InChIInChI=1S/C16H19NO3S/c1-12-8-10-15(11-9-12)21(19,20)17-13(2)16(18)14-6-4-3-5-7-14/h3-11,13,16-18H,1-2H3/t13-,16-/m0/s1
InChIKeyCRZOLKWUJOHXED-BBRMVZONSA-N
MW305.40 g/mol
LogP2.40
Rot. Bonds5

About N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide

N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 10902825) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
PubChem CID10902825
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC NameN-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)[C@H](O)c2ccccc2)cc1
InChIInChI=1S/C16H19NO3S/c1-12-8-10-15(11-9-12)21(19,20)17-13(2)16(18)14-6-4-3-5-7-14/h3-11,13,16-18H,1-2H3/t13-,16-/m0/s1
InChIKeyCRZOLKWUJOHXED-BBRMVZONSA-N
XLogP2.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide (CID 10902825) is N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](C)[C@H](O)c2ccccc2)cc1.
What is the InChIKey of N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is CRZOLKWUJOHXED-BBRMVZONSA-N. The full InChI is InChI=1S/C16H19NO3S/c1-12-8-10-15(11-9-12)21(19,20)17-13(2)16(18)14-6-4-3-5-7-14/h3-11,13,16-18H,1-2H3/t13-,16-/m0/s1.
What are the key properties of N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide?
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 305.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10902825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).