N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide

C17H18ClN3O5S — CID 1306199

IUPACN-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide
SMILESCC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C17H18ClN3O5S/c1-3-11(2)20-27(25,26)14-7-4-12(5-8-14)19-17(22)15-9-6-13(21(23)24)10-16(15)18/h4-11,20H,3H2,1-2H3,(H,19,22)/t11-/m0/s1
InChIKeyQDEYZNPXDDYJFN-NSHDSACASA-N
MW411.87 g/mol
LogP3.58
Rot. Bonds7

About N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide

N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide (PubChem CID 1306199) has the molecular formula C17H18ClN3O5S and a molecular weight of 411.87 g/mol. Its IUPAC name is N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide
PubChem CID1306199
Molecular FormulaC17H18ClN3O5S
Molecular Weight411.87 g/mol
Exact Mass411.07
IUPAC NameN-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide
SMILESCC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C17H18ClN3O5S/c1-3-11(2)20-27(25,26)14-7-4-12(5-8-14)19-17(22)15-9-6-13(21(23)24)10-16(15)18/h4-11,20H,3H2,1-2H3,(H,19,22)/t11-/m0/s1
InChIKeyQDEYZNPXDDYJFN-NSHDSACASA-N
XLogP3.58
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.87
LogP ≤ 53.58
H-Bond Donors ≤ 52
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-chloro-4-nitro-N-(4-sulfamoylphenyl)benzamide
CID 1350235
2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide
CID 100803493
2-chloro-N-[4-(diethylamino)phenyl]-4-nitrobenzamide
CID 723709
2-chloro-N-[4-[[4-[(2-chloro-4-nitrobenzoyl)amino]phenyl]methyl]phenyl]-4-nitrobenzamide
CID 5192048
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732
N-(5-butan-2-yl-2-hydroxyphenyl)-2-chloro-4-nitrobenzamide
CID 5067324
2-(dimethylamino)-5-nitro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 9188138
N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 3384458
ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761
4-(butan-2-ylsulfamoyl)-N-(4-chlorophenyl)benzamide
CID 46529057
N-(4-carbamoylphenyl)-2-chloro-4-nitrobenzamide
CID 819437
2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 46441304

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide?
The IUPAC name of N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide (CID 1306199) is N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide.
What is the SMILES notation for N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide?
The canonical SMILES for N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide is CC[C@H](C)NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide?
The InChIKey is QDEYZNPXDDYJFN-NSHDSACASA-N. The full InChI is InChI=1S/C17H18ClN3O5S/c1-3-11(2)20-27(25,26)14-7-4-12(5-8-14)19-17(22)15-9-6-13(21(23)24)10-16(15)18/h4-11,20H,3H2,1-2H3,(H,19,22)/t11-/m0/s1.
What are the key properties of N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide?
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide has a molecular weight of 411.87 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide is sourced from PubChem (CID 1306199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).