2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride

C17H17ClN2O5S — CID 50893687

IUPAC2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
SMILESCC(C)c1ccccc1N(CC(=O)Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17ClN2O5S/c1-12(2)15-8-3-4-9-16(15)19(11-17(18)21)26(24,25)14-7-5-6-13(10-14)20(22)23/h3-10,12H,11H2,1-2H3
InChIKeyGSFGEPONXDGALU-UHFFFAOYSA-N
MW396.85 g/mol
LogP3.68
Rot. Bonds7

About 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride

2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride (PubChem CID 50893687) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride.

Molecular Properties

Compound Name2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
PubChem CID50893687
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Name2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
SMILESCC(C)c1ccccc1N(CC(=O)Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H17ClN2O5S/c1-12(2)15-8-3-4-9-16(15)19(11-17(18)21)26(24,25)14-7-5-6-13(10-14)20(22)23/h3-10,12H,11H2,1-2H3
InChIKeyGSFGEPONXDGALU-UHFFFAOYSA-N
XLogP3.68
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 53.68
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-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetic acid
CID 50893641
2-(2-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890405
2-(2,3-dimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50891800
2-(N-(4-methylphenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride
CID 50893671
2-(2,4,6-trimethyl-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50892308
2-(4-iodo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50891021
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50890046
2-(4-bromo-N-(3-nitrophenyl)sulfonylanilino)acetyl chloride
CID 50890813
2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl chloride
CID 50893712
N-(2-hydrazinyl-2-oxoethyl)-N-(2-methylphenyl)-3-nitrobenzenesulfonamide
CID 50889920
methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate
CID 50894140
2-(2-methyl-N-(3-nitrophenyl)sulfonylanilino)propanoyl chloride
CID 50889929

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride?
The IUPAC name of 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride (CID 50893687) is 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride.
What is the SMILES notation for 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride?
The canonical SMILES for 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride is CC(C)c1ccccc1N(CC(=O)Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride?
The InChIKey is GSFGEPONXDGALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-12(2)15-8-3-4-9-16(15)19(11-17(18)21)26(24,25)14-7-5-6-13(10-14)20(22)23/h3-10,12H,11H2,1-2H3.
What are the key properties of 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride?
2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride has a molecular weight of 396.85 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3-nitrophenyl)sulfonyl-2-propan-2-ylanilino)acetyl chloride is sourced from PubChem (CID 50893687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).