(2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide

C18H27N3O4S4 — CID 87887951

IUPAC(2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide
SMILESCCCCCCSc1nc2ccc(S(=O)(=O)N[C@H](CCSC)C(=O)NO)cc2s1
InChIInChI=1S/C18H27N3O4S4/c1-3-4-5-6-10-27-18-19-14-8-7-13(12-16(14)28-18)29(24,25)21-15(9-11-26-2)17(22)20-23/h7-8,12,15,21,23H,3-6,9-11H2,1-2H3,(H,20,22)/t15-/m1/s1
InChIKeyQDYYCYGMQJJXNP-OAHLLOKOSA-N
MW477.70 g/mol
LogP3.87
Rot. Bonds13

About (2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide

(2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide (PubChem CID 87887951) has the molecular formula C18H27N3O4S4 and a molecular weight of 477.70 g/mol. Its IUPAC name is (2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide
PubChem CID87887951
Molecular FormulaC18H27N3O4S4
Molecular Weight477.70 g/mol
Exact Mass477.09
IUPAC Name(2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide
SMILESCCCCCCSc1nc2ccc(S(=O)(=O)N[C@H](CCSC)C(=O)NO)cc2s1
InChIInChI=1S/C18H27N3O4S4/c1-3-4-5-6-10-27-18-19-14-8-7-13(12-16(14)28-18)29(24,25)21-15(9-11-26-2)17(22)20-23/h7-8,12,15,21,23H,3-6,9-11H2,1-2H3,(H,20,22)/t15-/m1/s1
InChIKeyQDYYCYGMQJJXNP-OAHLLOKOSA-N
XLogP3.87
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.70
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide (CID 87887951) is (2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide is CCCCCCSc1nc2ccc(S(=O)(=O)N[C@H](CCSC)C(=O)NO)cc2s1.
What is the InChIKey of (2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide?
The InChIKey is QDYYCYGMQJJXNP-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H27N3O4S4/c1-3-4-5-6-10-27-18-19-14-8-7-13(12-16(14)28-18)29(24,25)21-15(9-11-26-2)17(22)20-23/h7-8,12,15,21,23H,3-6,9-11H2,1-2H3,(H,20,22)/t15-/m1/s1.
What are the key properties of (2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide?
(2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide has a molecular weight of 477.70 g/mol, XLogP of 3.87, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide is sourced from PubChem (CID 87887951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).