4-[4-[(4-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide

C30H29FN6O3S — CID 12049920

IUPAC4-[4-[(4-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C30H29FN6O3S/c31-25-7-3-23(4-8-25)18-27-20-34-37(35-27)28-11-13-29(14-12-28)41(39,40)36-26-9-5-22(6-10-26)15-17-33-21-30(38)24-2-1-16-32-19-24/h1-14,16,19-20,30,33,36,38H,15,17-18,21H2/t30-/m0/s1
InChIKeyOGAMFQMNCVZDFQ-PMERELPUSA-N
MW572.67 g/mol
LogP4.06
Rot. Bonds12

About 4-[4-[(4-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide

4-[4-[(4-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (PubChem CID 12049920) has the molecular formula C30H29FN6O3S and a molecular weight of 572.67 g/mol. Its IUPAC name is 4-[4-[(4-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(4-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
PubChem CID12049920
Molecular FormulaC30H29FN6O3S
Molecular Weight572.67 g/mol
Exact Mass572.20
IUPAC Name4-[4-[(4-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C30H29FN6O3S/c31-25-7-3-23(4-8-25)18-27-20-34-37(35-27)28-11-13-29(14-12-28)41(39,40)36-26-9-5-22(6-10-26)15-17-33-21-30(38)24-2-1-16-32-19-24/h1-14,16,19-20,30,33,36,38H,15,17-18,21H2/t30-/m0/s1
InChIKeyOGAMFQMNCVZDFQ-PMERELPUSA-N
XLogP4.06
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.67
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 4-[4-[(4-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-[4-[(4-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide (CID 12049920) is 4-[4-[(4-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(4-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(4-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-n2ncc(Cc3ccc(F)cc3)n2)cc1.
What is the InChIKey of 4-[4-[(4-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
The InChIKey is OGAMFQMNCVZDFQ-PMERELPUSA-N. The full InChI is InChI=1S/C30H29FN6O3S/c31-25-7-3-23(4-8-25)18-27-20-34-37(35-27)28-11-13-29(14-12-28)41(39,40)36-26-9-5-22(6-10-26)15-17-33-21-30(38)24-2-1-16-32-19-24/h1-14,16,19-20,30,33,36,38H,15,17-18,21H2/t30-/m0/s1.
What are the key properties of 4-[4-[(4-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide?
4-[4-[(4-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide has a molecular weight of 572.67 g/mol, XLogP of 4.06, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-fluorophenyl)methyl]triazol-2-yl]-N-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 12049920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).