N-[[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]methyl]methanesulfonamide

C19H26ClN3O3S — CID 11026016

IUPACN-[[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]methyl]methanesulfonamide
SMILESC[C@H](CNc1ccc(CNS(C)(=O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C19H26ClN3O3S/c1-14(21-13-19(24)16-4-3-5-17(20)10-16)11-22-18-8-6-15(7-9-18)12-23-27(2,25)26/h3-10,14,19,21-24H,11-13H2,1-2H3/t14-,19+/m1/s1
InChIKeyJGYNTMJALPWZNW-KUHUBIRLSA-N
MW411.96 g/mol
LogP2.51
Rot. Bonds10

About N-[[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]methyl]methanesulfonamide

N-[[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]methyl]methanesulfonamide (PubChem CID 11026016) has the molecular formula C19H26ClN3O3S and a molecular weight of 411.96 g/mol. Its IUPAC name is N-[[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]methyl]methanesulfonamide
PubChem CID11026016
Molecular FormulaC19H26ClN3O3S
Molecular Weight411.96 g/mol
Exact Mass411.14
IUPAC NameN-[[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]methyl]methanesulfonamide
SMILESC[C@H](CNc1ccc(CNS(C)(=O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1
InChIInChI=1S/C19H26ClN3O3S/c1-14(21-13-19(24)16-4-3-5-17(20)10-16)11-22-18-8-6-15(7-9-18)12-23-27(2,25)26/h3-10,14,19,21-24H,11-13H2,1-2H3/t14-,19+/m1/s1
InChIKeyJGYNTMJALPWZNW-KUHUBIRLSA-N
XLogP2.51
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.96
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]methyl]methanesulfonamide (CID 11026016) is N-[[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]methyl]methanesulfonamide is C[C@H](CNc1ccc(CNS(C)(=O)=O)cc1)NC[C@H](O)c1cccc(Cl)c1.
What is the InChIKey of N-[[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]methyl]methanesulfonamide?
The InChIKey is JGYNTMJALPWZNW-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H26ClN3O3S/c1-14(21-13-19(24)16-4-3-5-17(20)10-16)11-22-18-8-6-15(7-9-18)12-23-27(2,25)26/h3-10,14,19,21-24H,11-13H2,1-2H3/t14-,19+/m1/s1.
What are the key properties of N-[[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]methyl]methanesulfonamide?
N-[[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]methyl]methanesulfonamide has a molecular weight of 411.96 g/mol, XLogP of 2.51, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 11026016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).