2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride

C16H14BrClN2O5S — CID 50895034

IUPAC2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride
SMILESCc1cc([N+](=O)[O-])ccc1N(C(C)C(=O)Cl)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrClN2O5S/c1-10-9-13(20(22)23)5-8-15(10)19(11(2)16(18)21)26(24,25)14-6-3-12(17)4-7-14/h3-9,11H,1-2H3
InChIKeyWOBYTCUPAQQKAY-UHFFFAOYSA-N
MW461.72 g/mol
LogP4.01
Rot. Bonds6

About 2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride

2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride (PubChem CID 50895034) has the molecular formula C16H14BrClN2O5S and a molecular weight of 461.72 g/mol. Its IUPAC name is 2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride.

Molecular Properties

Compound Name2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride
PubChem CID50895034
Molecular FormulaC16H14BrClN2O5S
Molecular Weight461.72 g/mol
Exact Mass459.95
IUPAC Name2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride
SMILESCc1cc([N+](=O)[O-])ccc1N(C(C)C(=O)Cl)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H14BrClN2O5S/c1-10-9-13(20(22)23)5-8-15(10)19(11(2)16(18)21)26(24,25)14-6-3-12(17)4-7-14/h3-9,11H,1-2H3
InChIKeyWOBYTCUPAQQKAY-UHFFFAOYSA-N
XLogP4.01
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.72
LogP ≤ 54.01
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-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)propanoyl chloride
CID 50894161
2-(N-(4-bromophenyl)sulfonyl-2-methoxy-5-nitroanilino)propanoic acid
CID 50894183
2-(N-(4-bromophenyl)sulfonyl-3-chloroanilino)propanoyl chloride
CID 50890108
2-(2-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoyl chloride
CID 50890028
3-[N-(benzenesulfonyl)-2-methyl-4-nitroanilino]propanoic acid
CID 50894165
N-(3,5-dimethylphenyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132662572
2-(4-bromo-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)acetamide
CID 21372849
2-(2,5-dichloro-N-(3,4-dichlorophenyl)sulfonylanilino)propanoyl chloride
CID 50892634
methyl 2-(2-methyl-N-(4-methylphenyl)sulfonyl-4-nitroanilino)acetate
CID 50894197
N-(2-tert-butylsulfanylethyl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 132665467
3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 17192374

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride?
The IUPAC name of 2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride (CID 50895034) is 2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride.
What is the SMILES notation for 2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride?
The canonical SMILES for 2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride is Cc1cc([N+](=O)[O-])ccc1N(C(C)C(=O)Cl)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride?
The InChIKey is WOBYTCUPAQQKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O5S/c1-10-9-13(20(22)23)5-8-15(10)19(11(2)16(18)21)26(24,25)14-6-3-12(17)4-7-14/h3-9,11H,1-2H3.
What are the key properties of 2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride?
2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride has a molecular weight of 461.72 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-bromophenyl)sulfonyl-2-methyl-4-nitroanilino)propanoyl chloride is sourced from PubChem (CID 50895034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).