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

C28H33N3O4S — CID 42640120

IUPAC2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1C1CCCC1
InChIInChI=1S/C28H33N3O4S/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)/t27-/m0/s1
InChIKeyBVILZNWGKAMWOI-MHZLTWQESA-N
MW507.66 g/mol
LogP3.96
Rot. Bonds10

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

2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide (PubChem CID 42640120) has the molecular formula C28H33N3O4S and a molecular weight of 507.66 g/mol. Its IUPAC name is 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide
PubChem CID42640120
Molecular FormulaC28H33N3O4S
Molecular Weight507.66 g/mol
Exact Mass507.22
IUPAC Name2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1C1CCCC1
InChIInChI=1S/C28H33N3O4S/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)/t27-/m0/s1
InChIKeyBVILZNWGKAMWOI-MHZLTWQESA-N
XLogP3.96
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide with MolForge

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Related Compounds

4-(2-{[(2R)-2-Hydroxy-2-(3-pyridinyl)ethyl]amino}ethyl)-3-isobutyl-4-biphenylcarboxylic acid
CID 11235459
4'-[2-[[(2R)-2-hydroxy-2-(3-pyridyl)ethyl]amino]-ethyl]-3-isobutyl-N-(methylsulfonyl)-4-biphenylcarboxamide dihydrochloride
CID 42639651
4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide;dihydrochloride
CID 42639653
4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(propan-2-ylamino)benzamide;trihydrochloride
CID 42639968
2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride
CID 42640119
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]benzoic acid
CID 44560791
2-(cyclohexylamino)-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;trihydrochloride
CID 42639493
4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide
CID 44565932
4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
CID 44591507
(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-2-methylbenzamide
CID 46881527
(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-2,5-dimethylbenzamide
CID 46881528
(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)biphenyl-2-carboxamide
CID 46881899

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?
The IUPAC name of 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide (CID 42640120) is 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide?
The canonical SMILES for 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide is CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)cc1C1CCCC1.
What is the InChIKey of 2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide?
The InChIKey is BVILZNWGKAMWOI-MHZLTWQESA-N. The full InChI is InChI=1S/C28H33N3O4S/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)/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?
2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide has a molecular weight of 507.66 g/mol, XLogP of 3.96, 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 is sourced from PubChem (CID 42640120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).