N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,4,5-trimethylbenzenesulfonamide

C20H25NO3S — CID 95379504

IUPACN-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC[C@@](O)(c2ccccc2)C2CC2)cc1C
InChIInChI=1S/C20H25NO3S/c1-14-11-16(3)19(12-15(14)2)25(23,24)21-13-20(22,18-9-10-18)17-7-5-4-6-8-17/h4-8,11-12,18,21-22H,9-10,13H2,1-3H3/t20-/m1/s1
InChIKeyIETQVKSUXILATF-HXUWFJFHSA-N
MW359.49 g/mol
LogP3.19
Rot. Bonds6

About N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,4,5-trimethylbenzenesulfonamide

N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,4,5-trimethylbenzenesulfonamide (PubChem CID 95379504) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,4,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,4,5-trimethylbenzenesulfonamide
PubChem CID95379504
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC NameN-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC[C@@](O)(c2ccccc2)C2CC2)cc1C
InChIInChI=1S/C20H25NO3S/c1-14-11-16(3)19(12-15(14)2)25(23,24)21-13-20(22,18-9-10-18)17-7-5-4-6-8-17/h4-8,11-12,18,21-22H,9-10,13H2,1-3H3/t20-/m1/s1
InChIKeyIETQVKSUXILATF-HXUWFJFHSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,4,5-trimethylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,4,5-trimethylbenzenesulfonamide (CID 95379504) is N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,4,5-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,4,5-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,4,5-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC[C@@](O)(c2ccccc2)C2CC2)cc1C.
What is the InChIKey of N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,4,5-trimethylbenzenesulfonamide?
The InChIKey is IETQVKSUXILATF-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-14-11-16(3)19(12-15(14)2)25(23,24)21-13-20(22,18-9-10-18)17-7-5-4-6-8-17/h4-8,11-12,18,21-22H,9-10,13H2,1-3H3/t20-/m1/s1.
What are the key properties of N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,4,5-trimethylbenzenesulfonamide?
N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,4,5-trimethylbenzenesulfonamide has a molecular weight of 359.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-2,4,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 95379504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).