1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide

C24H25N3O5S — CID 24561615

IUPAC1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide
SMILESCC(C)NS(=O)(=O)Cc1ccccc1CNc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H25N3O5S/c1-17(2)26-33(31,32)16-21-11-7-6-10-20(21)15-25-22-13-12-19(14-23(22)27(29)30)24(28)18-8-4-3-5-9-18/h3-14,17,25-26H,15-16H2,1-2H3
InChIKeyCOMSJZHWFDMHDP-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.27
Rot. Bonds10

About 1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide

1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide (PubChem CID 24561615) has the molecular formula C24H25N3O5S and a molecular weight of 467.55 g/mol. Its IUPAC name is 1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide.

Molecular Properties

Compound Name1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide
PubChem CID24561615
Molecular FormulaC24H25N3O5S
Molecular Weight467.55 g/mol
Exact Mass467.15
IUPAC Name1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide
SMILESCC(C)NS(=O)(=O)Cc1ccccc1CNc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H25N3O5S/c1-17(2)26-33(31,32)16-21-11-7-6-10-20(21)15-25-22-13-12-19(14-23(22)27(29)30)24(28)18-8-4-3-5-9-18/h3-14,17,25-26H,15-16H2,1-2H3
InChIKeyCOMSJZHWFDMHDP-UHFFFAOYSA-N
XLogP4.27
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.27
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

[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734
[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 4780108
2-(4-benzoyl-2-nitroanilino)-N-(2,6-dimethylphenyl)acetamide
CID 9184491
[4-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 18208128
4-[(2-chlorophenyl)methylamino]-3-nitrobenzoate
CID 7062960
[4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone
CID 9026379
1-[2-[[(3-methyl-5-nitroimidazol-4-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide
CID 18125426
4-(cyclopropylamino)-3-nitro-N-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide
CID 24563433
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone
CID 51943066
4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 110887436
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405736

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide?
The IUPAC name of 1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide (CID 24561615) is 1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide.
What is the SMILES notation for 1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide?
The canonical SMILES for 1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide is CC(C)NS(=O)(=O)Cc1ccccc1CNc1ccc(C(=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide?
The InChIKey is COMSJZHWFDMHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O5S/c1-17(2)26-33(31,32)16-21-11-7-6-10-20(21)15-25-22-13-12-19(14-23(22)27(29)30)24(28)18-8-4-3-5-9-18/h3-14,17,25-26H,15-16H2,1-2H3.
What are the key properties of 1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide?
1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide has a molecular weight of 467.55 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide is sourced from PubChem (CID 24561615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).