(2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-N-hydroxy-3-methylbutanamide

C18H18FN3O4S3 — CID 139971244

IUPAC(2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-N-hydroxy-3-methylbutanamide
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2nc(Sc3ccc(F)cc3)sc2c1)C(=O)NO
InChIInChI=1S/C18H18FN3O4S3/c1-10(2)16(17(23)21-24)22-29(25,26)13-7-8-14-15(9-13)28-18(20-14)27-12-5-3-11(19)4-6-12/h3-10,16,22,24H,1-2H3,(H,21,23)/t16-/m1/s1
InChIKeyDXLCDTHIPCJYDU-MRXNPFEDSA-N
MW455.56 g/mol
LogP3.39
Rot. Bonds7

About (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-N-hydroxy-3-methylbutanamide

(2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-N-hydroxy-3-methylbutanamide (PubChem CID 139971244) has the molecular formula C18H18FN3O4S3 and a molecular weight of 455.56 g/mol. Its IUPAC name is (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-N-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-N-hydroxy-3-methylbutanamide
PubChem CID139971244
Molecular FormulaC18H18FN3O4S3
Molecular Weight455.56 g/mol
Exact Mass455.04
IUPAC Name(2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-N-hydroxy-3-methylbutanamide
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc2nc(Sc3ccc(F)cc3)sc2c1)C(=O)NO
InChIInChI=1S/C18H18FN3O4S3/c1-10(2)16(17(23)21-24)22-29(25,26)13-7-8-14-15(9-13)28-18(20-14)27-12-5-3-11(19)4-6-12/h3-10,16,22,24H,1-2H3,(H,21,23)/t16-/m1/s1
InChIKeyDXLCDTHIPCJYDU-MRXNPFEDSA-N
XLogP3.39
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-N-hydroxy-3-methylbutanamide?
The IUPAC name of (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-N-hydroxy-3-methylbutanamide (CID 139971244) is (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-N-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-N-hydroxy-3-methylbutanamide?
The canonical SMILES for (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-N-hydroxy-3-methylbutanamide is CC(C)[C@@H](NS(=O)(=O)c1ccc2nc(Sc3ccc(F)cc3)sc2c1)C(=O)NO.
What is the InChIKey of (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-N-hydroxy-3-methylbutanamide?
The InChIKey is DXLCDTHIPCJYDU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18FN3O4S3/c1-10(2)16(17(23)21-24)22-29(25,26)13-7-8-14-15(9-13)28-18(20-14)27-12-5-3-11(19)4-6-12/h3-10,16,22,24H,1-2H3,(H,21,23)/t16-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-N-hydroxy-3-methylbutanamide?
(2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-N-hydroxy-3-methylbutanamide has a molecular weight of 455.56 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-fluorophenyl)sulfanyl-1,3-benzothiazol-6-yl]sulfonylamino]-N-hydroxy-3-methylbutanamide is sourced from PubChem (CID 139971244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).