N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide

C18H21N3O6S — CID 1306926

IUPACN-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O6S/c1-18(2,3)20-28(25,26)14-8-6-13(7-9-14)19-17(22)12-5-10-16(27-4)15(11-12)21(23)24/h5-11,20H,1-4H3,(H,19,22)
InChIKeyGQGNBMZINGQLCQ-UHFFFAOYSA-N
MW407.45 g/mol
LogP2.93
Rot. Bonds6

About N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide

N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide (PubChem CID 1306926) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
PubChem CID1306926
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC NameN-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O6S/c1-18(2,3)20-28(25,26)14-8-6-13(7-9-14)19-17(22)12-5-10-16(27-4)15(11-12)21(23)24/h5-11,20H,1-4H3,(H,19,22)
InChIKeyGQGNBMZINGQLCQ-UHFFFAOYSA-N
XLogP2.93
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.93
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

N-[4-(hexylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 4694490
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-[4-(dipropylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide
CID 1293951
N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7303730
2-[4-[(4-methoxy-3-nitrobenzoyl)amino]phenyl]acetic acid
CID 891508
N-[4-(tert-butylsulfamoyl)phenyl]-3-methoxybenzamide
CID 3387359
4-methoxy-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-methylphenyl]-3-nitrobenzamide
CID 71904035
N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide
CID 41080620
N-[4-[butyl(methyl)sulfamoyl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7948730
N-(4-butylphenyl)-4-methoxy-3-nitrobenzamide
CID 3346211
N-(3-iodo-4-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 7758932
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698

Frequently Asked Questions

What is the IUPAC name of N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide?
The IUPAC name of N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide (CID 1306926) is N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide.
What is the SMILES notation for N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide?
The canonical SMILES for N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide is COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide?
The InChIKey is GQGNBMZINGQLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-18(2,3)20-28(25,26)14-8-6-13(7-9-14)19-17(22)12-5-10-16(27-4)15(11-12)21(23)24/h5-11,20H,1-4H3,(H,19,22).
What are the key properties of N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide?
N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide has a molecular weight of 407.45 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(tert-butylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzamide is sourced from PubChem (CID 1306926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).