(2R)-2-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide

C24H31FN6O7S2 — CID 73292872

IUPAC(2R)-2-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N(CCn2cc(CN(C)S(=O)(=O)c3ccc(F)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIInChI=1S/C24H31FN6O7S2/c1-17(2)23(24(32)27-33)31(40(36,37)22-11-7-20(38-4)8-12-22)14-13-30-16-19(26-28-30)15-29(3)39(34,35)21-9-5-18(25)6-10-21/h5-12,16-17,23,33H,13-15H2,1-4H3,(H,27,32)/t23-/m1/s1
InChIKeyPECBDMOWKLTTSB-HSZRJFAPSA-N
MW598.68 g/mol
LogP1.47
Rot. Bonds13

About (2R)-2-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide

(2R)-2-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide (PubChem CID 73292872) has the molecular formula C24H31FN6O7S2 and a molecular weight of 598.68 g/mol. Its IUPAC name is (2R)-2-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
PubChem CID73292872
Molecular FormulaC24H31FN6O7S2
Molecular Weight598.68 g/mol
Exact Mass598.17
IUPAC Name(2R)-2-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N(CCn2cc(CN(C)S(=O)(=O)c3ccc(F)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIInChI=1S/C24H31FN6O7S2/c1-17(2)23(24(32)27-33)31(40(36,37)22-11-7-20(38-4)8-12-22)14-13-30-16-19(26-28-30)15-29(3)39(34,35)21-9-5-18(25)6-10-21/h5-12,16-17,23,33H,13-15H2,1-4H3,(H,27,32)/t23-/m1/s1
InChIKeyPECBDMOWKLTTSB-HSZRJFAPSA-N
XLogP1.47
TPSA164.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.68
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
The IUPAC name of (2R)-2-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide (CID 73292872) is (2R)-2-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
The canonical SMILES for (2R)-2-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide is COc1ccc(S(=O)(=O)N(CCn2cc(CN(C)S(=O)(=O)c3ccc(F)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1.
What is the InChIKey of (2R)-2-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
The InChIKey is PECBDMOWKLTTSB-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H31FN6O7S2/c1-17(2)23(24(32)27-33)31(40(36,37)22-11-7-20(38-4)8-12-22)14-13-30-16-19(26-28-30)15-29(3)39(34,35)21-9-5-18(25)6-10-21/h5-12,16-17,23,33H,13-15H2,1-4H3,(H,27,32)/t23-/m1/s1.
What are the key properties of (2R)-2-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
(2R)-2-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide has a molecular weight of 598.68 g/mol, XLogP of 1.47, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[4-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide is sourced from PubChem (CID 73292872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).