4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide

C26H31N3O4S2 — CID 42639654

IUPAC4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C26H31N3O4S2/c1-18(2)34-25-15-21(10-11-23(25)26(31)29-35(3,32)33)20-8-6-19(7-9-20)12-14-28-17-24(30)22-5-4-13-27-16-22/h4-11,13,15-16,18,24,28,30H,12,14,17H2,1-3H3,(H,29,31)/t24-/m0/s1
InChIKeyIYNWCSRDSUZGSW-DEOSSOPVSA-N
MW513.69 g/mol
LogP3.80
Rot. Bonds11

About 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide

4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide (PubChem CID 42639654) has the molecular formula C26H31N3O4S2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide.

Molecular Properties

Compound Name4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide
PubChem CID42639654
Molecular FormulaC26H31N3O4S2
Molecular Weight513.69 g/mol
Exact Mass513.18
IUPAC Name4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide
SMILESCC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O
InChIInChI=1S/C26H31N3O4S2/c1-18(2)34-25-15-21(10-11-23(25)26(31)29-35(3,32)33)20-8-6-19(7-9-20)12-14-28-17-24(30)22-5-4-13-27-16-22/h4-11,13,15-16,18,24,28,30H,12,14,17H2,1-3H3,(H,29,31)/t24-/m0/s1
InChIKeyIYNWCSRDSUZGSW-DEOSSOPVSA-N
XLogP3.80
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.69
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
2-cyclopentyl-4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonylbenzamide;dihydrochloride
CID 42640119
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(2S)-2-methanesulfonamido-3-(pyridin-2-ylsulfanyl)propanamido]-4-phenylbutyl]benzamide
CID 462290
4-[4-[2-[[(2R)-2-(4-amino-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide
CID 44565932
N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2R)-2-(methanesulfonamido)-3-pyridin-2-ylsulfanylpropanoyl]amino]-4-phenylbutyl]benzamide
CID 44267180
5-(Aminosulfonyl)-2-{[2-(hydroxymethyl)phenyl]thio}-N-(pyridin-2-ylmethyl)benzamide
CID 46887938
4''-(2-{[(2R)-2-Hydroxy-2-pyridin-3-ylethyl]amino}ethyl)-3-isobutyl-N-(methylsulfonyl)biphenyl-4-carboxamide Dihydrochloride
CID 42639652
4''-(2-{[(2R)-2-Hydroxy-2-pyridin-3-ylethyl]amino}ethyl)-3-(isopropylamino)-N-(methylsulfonyl)biphenyl-4-carboxamide Trihydrochloride
CID 42639969
3-Cyclopentyl-4''-(2-{[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino}-ethyl)-N-(methylsulfonyl)biphenyl-4-carboxamide Dihydrochloride
CID 42640120
2-ethylsulfanyl-N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]benzamide
CID 126629389
N-[(3-fluoro-4-methylphenyl)methyl]-5-[4-(hydroxymethyl)-3-pyridinyl]-2-propylsulfanylbenzamide
CID 126629394

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide?
The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide (CID 42639654) is 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide.
What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide?
The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide is CC(C)Sc1cc(-c2ccc(CCNC[C@H](O)c3cccnc3)cc2)ccc1C(=O)NS(C)(=O)=O.
What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide?
The InChIKey is IYNWCSRDSUZGSW-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H31N3O4S2/c1-18(2)34-25-15-21(10-11-23(25)26(31)29-35(3,32)33)20-8-6-19(7-9-20)12-14-28-17-24(30)22-5-4-13-27-16-22/h4-11,13,15-16,18,24,28,30H,12,14,17H2,1-3H3,(H,29,31)/t24-/m0/s1.
What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide?
4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide has a molecular weight of 513.69 g/mol, XLogP of 3.80, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-propan-2-ylsulfanylbenzamide is sourced from PubChem (CID 42639654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).