N-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide

C15H15N3O5S — CID 3854043

IUPACN-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O5S/c1-10(19)16-11-3-5-12(6-4-11)17-14-8-7-13(24(2,22)23)9-15(14)18(20)21/h3-9,17H,1-2H3,(H,16,19)
InChIKeyJXZXJHWSQKISBZ-UHFFFAOYSA-N
MW349.37 g/mol
LogP2.70
Rot. Bonds5

About N-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide

N-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide (PubChem CID 3854043) has the molecular formula C15H15N3O5S and a molecular weight of 349.37 g/mol. Its IUPAC name is N-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide
PubChem CID3854043
Molecular FormulaC15H15N3O5S
Molecular Weight349.37 g/mol
Exact Mass349.07
IUPAC NameN-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O5S/c1-10(19)16-11-3-5-12(6-4-11)17-14-8-7-13(24(2,22)23)9-15(14)18(20)21/h3-9,17H,1-2H3,(H,16,19)
InChIKeyJXZXJHWSQKISBZ-UHFFFAOYSA-N
XLogP2.70
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Sulfanitran
CID 5334
Benzenesulfonamide, 3-nitro-4-(phenylamino)-
CID 82980
N-(4-(4-Nitrobenzene-1-sulfonyl)phenyl)acetamide
CID 232557
4-(p-Aminoanilino)-3-nitrobenzenesulphonic acid
CID 5464135
N-[2-[(2-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 808022
1-[4-(4-Methylsulfonyl-2-nitrophenyl)piperazin-1-yl]ethanone
CID 4780638
N-(4-((4-(methylsulfonyl)-2,6-dinitrophenyl)amino)phenyl)acetamide
CID 4400416
CB29 (derivative 14)
CID 28020013
CB29 (derivative 5)
CID 5035142
CB29 (derivative 8)
CID 7779027
CB29 (derivative 13)
CID 24661959
CB29 (derivative 12)
CID 28020008

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide?
The IUPAC name of N-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide (CID 3854043) is N-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide.
What is the SMILES notation for N-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide?
The canonical SMILES for N-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide is CC(=O)Nc1ccc(Nc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide?
The InChIKey is JXZXJHWSQKISBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5S/c1-10(19)16-11-3-5-12(6-4-11)17-14-8-7-13(24(2,22)23)9-15(14)18(20)21/h3-9,17H,1-2H3,(H,16,19).
What are the key properties of N-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide?
N-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide has a molecular weight of 349.37 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide is sourced from PubChem (CID 3854043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).