N-[4-[4-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]phenyl]sulfonylbenzamide;dihydrochloride

C29H31Cl2N3O4S — CID 69053146

IUPACN-[4-[4-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]phenyl]sulfonylbenzamide;dihydrochloride
SMILESC[C@H](Cc1ccc(-c2ccc(S(=O)(=O)NC(=O)c3ccccc3)cc2)cc1)NC[C@@H](O)c1cccnc1.Cl.Cl
InChIInChI=1S/C29H29N3O4S.2ClH/c1-21(31-20-28(33)26-8-5-17-30-19-26)18-22-9-11-23(12-10-22)24-13-15-27(16-14-24)37(35,36)32-29(34)25-6-3-2-4-7-25;;/h2-17,19,21,28,31,33H,18,20H2,1H3,(H,32,34);2*1H/t21-,28-;;/m1../s1
InChIKeyDGAWWFKEIYSPQP-NMAFXNNRSA-N
MW588.56 g/mol
LogP4.97
Rot. Bonds10

About N-[4-[4-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]phenyl]sulfonylbenzamide;dihydrochloride

N-[4-[4-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]phenyl]sulfonylbenzamide;dihydrochloride (PubChem CID 69053146) has the molecular formula C29H31Cl2N3O4S and a molecular weight of 588.56 g/mol. Its IUPAC name is N-[4-[4-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]phenyl]sulfonylbenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[4-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]phenyl]sulfonylbenzamide;dihydrochloride
PubChem CID69053146
Molecular FormulaC29H31Cl2N3O4S
Molecular Weight588.56 g/mol
Exact Mass587.14
IUPAC NameN-[4-[4-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]phenyl]sulfonylbenzamide;dihydrochloride
SMILESC[C@H](Cc1ccc(-c2ccc(S(=O)(=O)NC(=O)c3ccccc3)cc2)cc1)NC[C@@H](O)c1cccnc1.Cl.Cl
InChIInChI=1S/C29H29N3O4S.2ClH/c1-21(31-20-28(33)26-8-5-17-30-19-26)18-22-9-11-23(12-10-22)24-13-15-27(16-14-24)37(35,36)32-29(34)25-6-3-2-4-7-25;;/h2-17,19,21,28,31,33H,18,20H2,1H3,(H,32,34);2*1H/t21-,28-;;/m1../s1
InChIKeyDGAWWFKEIYSPQP-NMAFXNNRSA-N
XLogP4.97
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.56
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2R)-1-[4-[4-(benzoylsulfamoyl)phenyl]phenyl]propan-2-yl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate
CID 140502994
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-(2-methylpropoxy)benzoic acid;dihydrochloride
CID 69056315
methyl 4-[(2S)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]benzoate
CID 22823728
N-[4-(pyridin-3-ylmethoxy)phenyl]sulfonylbenzamide
CID 144935099
N-[4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonyl-4-methoxybenzamide
CID 22351373
2-methyl-3-phenyl-N-pyridin-3-ylsulfonylpropanamide
CID 59892161
N-[(2R)-2-(benzenesulfonyl)-2-pyridin-3-ylethyl]benzamide
CID 9153361
N-[4-(2-aminoethyl)phenyl]sulfonylpyridine-3-carboxamide
CID 110839438
1-phenyl-2-(1-pyridin-3-ylethylamino)ethanol
CID 43499221
4-[[[2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(benzylsulfamoyl)phenyl]methyl]benzamide
CID 11320100
(1R)-2-phenyl-1-pyridin-3-ylethanol
CID 93312258
N-[(2S)-2-(4-fluorophenyl)sulfonyl-2-pyridin-3-ylethyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]phenyl]sulfonylbenzamide;dihydrochloride?
The IUPAC name of N-[4-[4-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]phenyl]sulfonylbenzamide;dihydrochloride (CID 69053146) is N-[4-[4-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]phenyl]sulfonylbenzamide;dihydrochloride.
What is the SMILES notation for N-[4-[4-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]phenyl]sulfonylbenzamide;dihydrochloride?
The canonical SMILES for N-[4-[4-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]phenyl]sulfonylbenzamide;dihydrochloride is C[C@H](Cc1ccc(-c2ccc(S(=O)(=O)NC(=O)c3ccccc3)cc2)cc1)NC[C@@H](O)c1cccnc1.Cl.Cl.
What is the InChIKey of N-[4-[4-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]phenyl]sulfonylbenzamide;dihydrochloride?
The InChIKey is DGAWWFKEIYSPQP-NMAFXNNRSA-N. The full InChI is InChI=1S/C29H29N3O4S.2ClH/c1-21(31-20-28(33)26-8-5-17-30-19-26)18-22-9-11-23(12-10-22)24-13-15-27(16-14-24)37(35,36)32-29(34)25-6-3-2-4-7-25;;/h2-17,19,21,28,31,33H,18,20H2,1H3,(H,32,34);2*1H/t21-,28-;;/m1../s1.
What are the key properties of N-[4-[4-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]phenyl]sulfonylbenzamide;dihydrochloride?
N-[4-[4-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]phenyl]sulfonylbenzamide;dihydrochloride has a molecular weight of 588.56 g/mol, XLogP of 4.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]phenyl]sulfonylbenzamide;dihydrochloride is sourced from PubChem (CID 69053146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).