(2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride

C13H17ClN2O5S — CID 159118869

IUPAC(2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride
SMILESCN([C@H](C(=O)Cl)C(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O5S/c1-13(2,3)11(12(14)17)15(4)22(20,21)10-8-6-5-7-9(10)16(18)19/h5-8,11H,1-4H3/t11-/m1/s1
InChIKeyXZRRVWORDJVWPQ-LLVKDONJSA-N
MW348.81 g/mol
LogP2.40
Rot. Bonds5

About (2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride

(2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride (PubChem CID 159118869) has the molecular formula C13H17ClN2O5S and a molecular weight of 348.81 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride
PubChem CID159118869
Molecular FormulaC13H17ClN2O5S
Molecular Weight348.81 g/mol
Exact Mass348.05
IUPAC Name(2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride
SMILESCN([C@H](C(=O)Cl)C(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17ClN2O5S/c1-13(2,3)11(12(14)17)15(4)22(20,21)10-8-6-5-7-9(10)16(18)19/h5-8,11H,1-4H3/t11-/m1/s1
InChIKeyXZRRVWORDJVWPQ-LLVKDONJSA-N
XLogP2.40
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride
CID 89058737
N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride
CID 161416921
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride
CID 50890028
3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid
CID 175359494
[2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid
CID 135124192
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
2-amino-N-methyl-N-(2-nitrophenyl)sulfonylbenzenesulfonamide
CID 90809948
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
2-[methyl-(2-nitrophenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 4738958

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride?
The IUPAC name of (2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride (CID 159118869) is (2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride?
The canonical SMILES for (2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride is CN([C@H](C(=O)Cl)C(C)(C)C)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride?
The InChIKey is XZRRVWORDJVWPQ-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17ClN2O5S/c1-13(2,3)11(12(14)17)15(4)22(20,21)10-8-6-5-7-9(10)16(18)19/h5-8,11H,1-4H3/t11-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride?
(2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride has a molecular weight of 348.81 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride is sourced from PubChem (CID 159118869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).