N-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide

C17H18N2O5S — CID 87022872

IUPACN-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(=O)CC(C)c1ccccc1
InChIInChI=1S/C17H18N2O5S/c1-12(14-6-4-3-5-7-14)11-17(20)18-25(23,24)16-9-8-15(19(21)22)10-13(16)2/h3-10,12H,11H2,1-2H3,(H,18,20)
InChIKeyVRKRECRWUYPHHZ-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.90
Rot. Bonds6

About N-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide

N-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide (PubChem CID 87022872) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide
PubChem CID87022872
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC NameN-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(=O)CC(C)c1ccccc1
InChIInChI=1S/C17H18N2O5S/c1-12(14-6-4-3-5-7-14)11-17(20)18-25(23,24)16-9-8-15(19(21)22)10-13(16)2/h3-10,12H,11H2,1-2H3,(H,18,20)
InChIKeyVRKRECRWUYPHHZ-UHFFFAOYSA-N
XLogP2.90
TPSA106.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,2-dimethyl-N-(2-methyl-4-nitrophenyl)sulfonylpropanamide
CID 47295985
N,2-dimethyl-4-nitrobenzenesulfonamide
CID 37477651
1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 43009358
3-fluoro-4-methyl-N-(2-methyl-4-nitrophenyl)sulfonylbenzamide
CID 60526441
N-[2-(2-hydroxypropylamino)ethyl]-2-methyl-4-nitrobenzenesulfonamide
CID 104594003
N-(1-amino-2-methylpropan-2-yl)-2-methyl-4-nitrobenzenesulfonamide
CID 63194182
N-[(1-hydroxycyclobutyl)methyl]-2-methyl-4-nitrobenzenesulfonamide
CID 115753946
2-methyl-4-nitrobenzenesulfonic acid;hydrochloride
CID 88842241
2-methyl-N-[2-(methylamino)ethyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 119973287
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 107866679
(1R)-N-(2-methyl-4-nitrophenyl)sulfonylcyclohex-3-ene-1-carboxamide
CID 94551587
N-(2-methyl-5-nitrophenyl)-2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 126251064

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide?
The IUPAC name of N-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide (CID 87022872) is N-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NC(=O)CC(C)c1ccccc1.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide?
The InChIKey is VRKRECRWUYPHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5S/c1-12(14-6-4-3-5-7-14)11-17(20)18-25(23,24)16-9-8-15(19(21)22)10-13(16)2/h3-10,12H,11H2,1-2H3,(H,18,20).
What are the key properties of N-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide?
N-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide has a molecular weight of 362.41 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)sulfonyl-3-phenylbutanamide is sourced from PubChem (CID 87022872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).