(2S)-6-(hydroxyamino)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide

C15H21N5O4S3 — CID 87660540

IUPAC(2S)-6-(hydroxyamino)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide
SMILESCSc1nccc(-c2ccc(S(=O)(=O)N[C@@H](CCCCNO)C(N)=O)s2)n1
InChIInChI=1S/C15H21N5O4S3/c1-25-15-17-9-7-10(19-15)12-5-6-13(26-12)27(23,24)20-11(14(16)21)4-2-3-8-18-22/h5-7,9,11,18,20,22H,2-4,8H2,1H3,(H2,16,21)/t11-/m0/s1
InChIKeyNKTUYISLNWBJJW-NSHDSACASA-N
MW431.57 g/mol
LogP1.21
Rot. Bonds11

About (2S)-6-(hydroxyamino)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide

(2S)-6-(hydroxyamino)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide (PubChem CID 87660540) has the molecular formula C15H21N5O4S3 and a molecular weight of 431.57 g/mol. Its IUPAC name is (2S)-6-(hydroxyamino)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide.

Molecular Properties

Compound Name(2S)-6-(hydroxyamino)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide
PubChem CID87660540
Molecular FormulaC15H21N5O4S3
Molecular Weight431.57 g/mol
Exact Mass431.08
IUPAC Name(2S)-6-(hydroxyamino)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide
SMILESCSc1nccc(-c2ccc(S(=O)(=O)N[C@@H](CCCCNO)C(N)=O)s2)n1
InChIInChI=1S/C15H21N5O4S3/c1-25-15-17-9-7-10(19-15)12-5-6-13(26-12)27(23,24)20-11(14(16)21)4-2-3-8-18-22/h5-7,9,11,18,20,22H,2-4,8H2,1H3,(H2,16,21)/t11-/m0/s1
InChIKeyNKTUYISLNWBJJW-NSHDSACASA-N
XLogP1.21
TPSA147.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-hydroxy-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 10718890
N-hydroxy-2-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 44359663
N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-2-(thiophen-2-yl)acetamide
CID 1147557
2-Methylsulfanyl-4-(5-piperidin-1-ylsulfonylthiophen-2-yl)pyrimidine
CID 2820472
Methyl 3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]cyclohexa-2,4-diene-1-carboxylate
CID 172438393
5-(2-Methylsulfanyl-pyrimidin-4-yl)-thiophene-2-sulfonic acid dimethylamide
CID 2820471
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide
CID 10162402
5-(2-methylsulfanylpyrimidin-4-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-3-yl]thiophene-2-sulfonamide
CID 10255243
(2S)-6-amino-N-hydroxy-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide
CID 10310197
N-hydroxy-2-[4-[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 11340977
5-(2-Methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide
CID 18526367
(2R)-6-amino-N-hydroxy-2-[(5-pyridin-2-ylthiophen-2-yl)sulfonylamino]hexanamide
CID 20659994

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(hydroxyamino)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide?
The IUPAC name of (2S)-6-(hydroxyamino)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide (CID 87660540) is (2S)-6-(hydroxyamino)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide.
What is the SMILES notation for (2S)-6-(hydroxyamino)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide?
The canonical SMILES for (2S)-6-(hydroxyamino)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide is CSc1nccc(-c2ccc(S(=O)(=O)N[C@@H](CCCCNO)C(N)=O)s2)n1.
What is the InChIKey of (2S)-6-(hydroxyamino)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide?
The InChIKey is NKTUYISLNWBJJW-NSHDSACASA-N. The full InChI is InChI=1S/C15H21N5O4S3/c1-25-15-17-9-7-10(19-15)12-5-6-13(26-12)27(23,24)20-11(14(16)21)4-2-3-8-18-22/h5-7,9,11,18,20,22H,2-4,8H2,1H3,(H2,16,21)/t11-/m0/s1.
What are the key properties of (2S)-6-(hydroxyamino)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide?
(2S)-6-(hydroxyamino)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide has a molecular weight of 431.57 g/mol, XLogP of 1.21, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(hydroxyamino)-2-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonylamino]hexanamide is sourced from PubChem (CID 87660540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).