2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride

C28H35Cl2N3O4S — CID 42640119

IUPAC2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1C1CCCC1.Cl.Cl
InChIInChI=1S/C28H33N3O4S.2ClH/c1-36(34,35)31-28(33)25-13-12-23(17-26(25)22-5-2-3-6-22)21-10-8-20(9-11-21)14-16-30-19-27(32)24-7-4-15-29-18-24;;/h4,7-13,15,17-18,22,27,30,32H,2-3,5-6,14,16,19H2,1H3,(H,31,33);2*1H/t27-;;/m0../s1
InChIKeyHJUOLAKOVUTXOO-LPCSYZHESA-N
MW580.58 g/mol
LogP4.80
Rot. Bonds10

About 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride

2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride (PubChem CID 42640119) has the molecular formula C28H35Cl2N3O4S and a molecular weight of 580.58 g/mol. Its IUPAC name is 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride.

Molecular Properties

Compound Name2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride
PubChem CID42640119
Molecular FormulaC28H35Cl2N3O4S
Molecular Weight580.58 g/mol
Exact Mass579.17
IUPAC Name2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1C1CCCC1.Cl.Cl
InChIInChI=1S/C28H33N3O4S.2ClH/c1-36(34,35)31-28(33)25-13-12-23(17-26(25)22-5-2-3-6-22)21-10-8-20(9-11-21)14-16-30-19-27(32)24-7-4-15-29-18-24;;/h4,7-13,15,17-18,22,27,30,32H,2-3,5-6,14,16,19H2,1H3,(H,31,33);2*1H/t27-;;/m0../s1
InChIKeyHJUOLAKOVUTXOO-LPCSYZHESA-N
XLogP4.80
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.58
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride?
The IUPAC name of 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride (CID 42640119) is 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride.
What is the SMILES notation for 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride?
The canonical SMILES for 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride is CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1C1CCCC1.Cl.Cl.
What is the InChIKey of 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride?
The InChIKey is HJUOLAKOVUTXOO-LPCSYZHESA-N. The full InChI is InChI=1S/C28H33N3O4S.2ClH/c1-36(34,35)31-28(33)25-13-12-23(17-26(25)22-5-2-3-6-22)21-10-8-20(9-11-21)14-16-30-19-27(32)24-7-4-15-29-18-24;;/h4,7-13,15,17-18,22,27,30,32H,2-3,5-6,14,16,19H2,1H3,(H,31,33);2*1H/t27-;;/m0../s1.
What are the key properties of 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride?
2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride has a molecular weight of 580.58 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride is sourced from PubChem (CID 42640119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).