(2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide

C13H17N3O4S3 — CID 10199496

IUPAC(2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
SMILESCSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc2s1
InChIInChI=1S/C13H17N3O4S3/c1-7(2)11(12(17)15-18)16-23(19,20)8-4-5-9-10(6-8)22-13(14-9)21-3/h4-7,11,16,18H,1-3H3,(H,15,17)/t11-/m1/s1
InChIKeyOMQLNMRUOLXWQL-LLVKDONJSA-N
MW375.50 g/mol
LogP1.83
Rot. Bonds6

About (2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide

(2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide (PubChem CID 10199496) has the molecular formula C13H17N3O4S3 and a molecular weight of 375.50 g/mol. Its IUPAC name is (2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide.

Molecular Properties

Compound Name(2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
PubChem CID10199496
Molecular FormulaC13H17N3O4S3
Molecular Weight375.50 g/mol
Exact Mass375.04
IUPAC Name(2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
SMILESCSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc2s1
InChIInChI=1S/C13H17N3O4S3/c1-7(2)11(12(17)15-18)16-23(19,20)8-4-5-9-10(6-8)22-13(14-9)21-3/h4-7,11,16,18H,1-3H3,(H,15,17)/t11-/m1/s1
InChIKeyOMQLNMRUOLXWQL-LLVKDONJSA-N
XLogP1.83
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 51.83
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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Related Compounds

(2R)-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10269917
(2R)-3-methyl-2-[(2-propylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanoic acid
CID 10200307
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid
CID 10276953
(2R)-2-[[2-[(4-methoxyphenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]sulfonylamino]-3-methylbutanoic acid
CID 10298650
3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(1-phenylethyl)butanamide
CID 20868797
(2S)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]butanamide
CID 92666446
(2R)-2-[(2-hexylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-hydroxy-4-methylsulfanylbutanamide
CID 87887951
N-hydroxy-3-methyl-2-(6,7,8,9-tetrahydrodibenzothiophen-3-ylsulfonylamino)butanamide
CID 18386316
(2R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 92666438
N-(2-methoxy-5-methylphenyl)-3-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide
CID 20868815
(2R)-2-[(6-ethylnaphthalen-2-yl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 87298601
(2S)-2-(carbamoylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)propanamide
CID 32554657

Frequently Asked Questions

What is the IUPAC name of (2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?
The IUPAC name of (2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide (CID 10199496) is (2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide.
What is the SMILES notation for (2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?
The canonical SMILES for (2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide is CSc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)cc2s1.
What is the InChIKey of (2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?
The InChIKey is OMQLNMRUOLXWQL-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17N3O4S3/c1-7(2)11(12(17)15-18)16-23(19,20)8-4-5-9-10(6-8)22-13(14-9)21-3/h4-7,11,16,18H,1-3H3,(H,15,17)/t11-/m1/s1.
What are the key properties of (2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide?
(2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide has a molecular weight of 375.50 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-hydroxy-3-methyl-2-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)sulfonylamino]butanamide is sourced from PubChem (CID 10199496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).