N-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide

C20H26N2O3S — CID 11360845

IUPACN-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CN2CCC[C@H]2CO)c2ccccc2)cc1
InChIInChI=1S/C20H26N2O3S/c1-16-9-11-19(12-10-16)26(24,25)21-20(17-6-3-2-4-7-17)14-22-13-5-8-18(22)15-23/h2-4,6-7,9-12,18,20-21,23H,5,8,13-15H2,1H3/t18-,20+/m0/s1
InChIKeyQDKBSSNVPHQCHQ-AZUAARDMSA-N
MW374.51 g/mol
LogP2.47
Rot. Bonds7

About N-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide

N-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide (PubChem CID 11360845) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is N-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide
PubChem CID11360845
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC NameN-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@H](CN2CCC[C@H]2CO)c2ccccc2)cc1
InChIInChI=1S/C20H26N2O3S/c1-16-9-11-19(12-10-16)26(24,25)21-20(17-6-3-2-4-7-17)14-22-13-5-8-18(22)15-23/h2-4,6-7,9-12,18,20-21,23H,5,8,13-15H2,1H3/t18-,20+/m0/s1
InChIKeyQDKBSSNVPHQCHQ-AZUAARDMSA-N
XLogP2.47
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-ethyl-4-hydroxypiperidin-1-yl)-1-phenylethyl]-4-methylbenzenesulfonamide
CID 75437835
4-methyl-N-[(1R)-1-phenyl-2-(4-prop-2-enoxypiperidin-1-yl)ethyl]benzenesulfonamide
CID 97252220
N-(2-amino-1-phenylethyl)-4-methylbenzenesulfonamide
CID 18003405
4-methyl-N-(3-oxo-1-phenylpropyl)benzenesulfonamide
CID 16743861
N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
CID 4961653
N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide
CID 101424945
[2-[(4-methylphenyl)sulfonylamino]-2-phenylethyl] propanoate
CID 122211844
[1-[2-methyl-3-(methylamino)-3-phenylpropyl]piperidin-2-yl]methanol
CID 62617928
4-methyl-N-[2-(1-methylimidazol-2-yl)-1-phenylethyl]benzenesulfonamide
CID 102352481
N-[(1S)-4-chloro-3-oxo-1-phenylbutyl]-4-methylbenzenesulfonamide
CID 134499747
methyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate
CID 116635216
3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpropanenitrile
CID 64537868

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide (CID 11360845) is N-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@H](CN2CCC[C@H]2CO)c2ccccc2)cc1.
What is the InChIKey of N-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide?
The InChIKey is QDKBSSNVPHQCHQ-AZUAARDMSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-16-9-11-19(12-10-16)26(24,25)21-20(17-6-3-2-4-7-17)14-22-13-5-8-18(22)15-23/h2-4,6-7,9-12,18,20-21,23H,5,8,13-15H2,1H3/t18-,20+/m0/s1.
What are the key properties of N-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide?
N-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide has a molecular weight of 374.51 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11360845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).