2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride

C16H15ClN2O5S — CID 50890028

IUPAC2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride
SMILESCc1ccccc1N(C(C)C(=O)Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O5S/c1-11-7-3-4-8-13(11)18(12(2)16(17)20)25(23,24)15-10-6-5-9-14(15)19(21)22/h3-10,12H,1-2H3
InChIKeyKYNBFKQQPVYGRC-UHFFFAOYSA-N
MW382.83 g/mol
LogP3.25
Rot. Bonds6

About 2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride

2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride (PubChem CID 50890028) has the molecular formula C16H15ClN2O5S and a molecular weight of 382.83 g/mol. Its IUPAC name is 2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride.

Molecular Properties

Compound Name2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride
PubChem CID50890028
Molecular FormulaC16H15ClN2O5S
Molecular Weight382.83 g/mol
Exact Mass382.04
IUPAC Name2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride
SMILESCc1ccccc1N(C(C)C(=O)Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H15ClN2O5S/c1-11-7-3-4-8-13(11)18(12(2)16(17)20)25(23,24)15-10-6-5-9-14(15)19(21)22/h3-10,12H,1-2H3
InChIKeyKYNBFKQQPVYGRC-UHFFFAOYSA-N
XLogP3.25
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 53.25
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

2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)propanoyl chloride
CID 50889929
2-(N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)propanoyl chloride
CID 50890031
N-methyl-N-[2-[methyl-(2-nitrophenyl)sulfonylamino]phenyl]carbamoyl chloride
CID 89058737
(2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride
CID 159118869
2-(3,5-dichloro-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50892498
2-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50895239
2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride
CID 50895034
2-(4-methoxy-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891369
N-methyl-2-nitro-N-propan-2-ylbenzenesulfonamide;2-nitrobenzenesulfonyl chloride
CID 161416921
2-(3-iodo-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50891180
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride?
The IUPAC name of 2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride (CID 50890028) is 2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride.
What is the SMILES notation for 2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride?
The canonical SMILES for 2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride is Cc1ccccc1N(C(C)C(=O)Cl)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride?
The InChIKey is KYNBFKQQPVYGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5S/c1-11-7-3-4-8-13(11)18(12(2)16(17)20)25(23,24)15-10-6-5-9-14(15)19(21)22/h3-10,12H,1-2H3.
What are the key properties of 2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride?
2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride has a molecular weight of 382.83 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride is sourced from PubChem (CID 50890028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).