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

C23H29FN6O7S2 — CID 73292871

IUPAC(2R)-2-[2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N(CCn2cc(CNS(=O)(=O)c3ccc(F)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIInChI=1S/C23H29FN6O7S2/c1-16(2)22(23(31)27-32)30(39(35,36)21-10-6-19(37-3)7-11-21)13-12-29-15-18(26-28-29)14-25-38(33,34)20-8-4-17(24)5-9-20/h4-11,15-16,22,25,32H,12-14H2,1-3H3,(H,27,31)/t22-/m1/s1
InChIKeySMKRBNFEFJZHAI-JOCHJYFZSA-N
MW584.65 g/mol
LogP1.13
Rot. Bonds13

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

(2R)-2-[2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide (PubChem CID 73292871) has the molecular formula C23H29FN6O7S2 and a molecular weight of 584.65 g/mol. Its IUPAC name is (2R)-2-[2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
PubChem CID73292871
Molecular FormulaC23H29FN6O7S2
Molecular Weight584.65 g/mol
Exact Mass584.15
IUPAC Name(2R)-2-[2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N(CCn2cc(CNS(=O)(=O)c3ccc(F)cc3)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIInChI=1S/C23H29FN6O7S2/c1-16(2)22(23(31)27-32)30(39(35,36)21-10-6-19(37-3)7-11-21)13-12-29-15-18(26-28-29)14-25-38(33,34)20-8-4-17(24)5-9-20/h4-11,15-16,22,25,32H,12-14H2,1-3H3,(H,27,31)/t22-/m1/s1
InChIKeySMKRBNFEFJZHAI-JOCHJYFZSA-N
XLogP1.13
TPSA172.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.65
LogP ≤ 51.13
H-Bond Donors ≤ 53
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)sulfonylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
The IUPAC name of (2R)-2-[2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide (CID 73292871) is (2R)-2-[2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
The canonical SMILES for (2R)-2-[2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide is COc1ccc(S(=O)(=O)N(CCn2cc(CNS(=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)sulfonylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
The InChIKey is SMKRBNFEFJZHAI-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H29FN6O7S2/c1-16(2)22(23(31)27-32)30(39(35,36)21-10-6-19(37-3)7-11-21)13-12-29-15-18(26-28-29)14-25-38(33,34)20-8-4-17(24)5-9-20/h4-11,15-16,22,25,32H,12-14H2,1-3H3,(H,27,31)/t22-/m1/s1.
What are the key properties of (2R)-2-[2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
(2R)-2-[2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide has a molecular weight of 584.65 g/mol, XLogP of 1.13, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]ethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide is sourced from PubChem (CID 73292871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).