N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide

C22H28N4O5S — CID 43024983

IUPACN-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c1
InChIInChI=1S/C22H28N4O5S/c1-22(2,3)24-32(30,31)18-9-7-8-16(14-18)23-21(27)19-15-17(26(28)29)10-11-20(19)25-12-5-4-6-13-25/h7-11,14-15,24H,4-6,12-13H2,1-3H3,(H,23,27)
InChIKeyWSKVTKRWHPIMRS-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.91
Rot. Bonds6

About N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide

N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 43024983) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID43024983
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC NameN-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide
SMILESCC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c1
InChIInChI=1S/C22H28N4O5S/c1-22(2,3)24-32(30,31)18-9-7-8-16(14-18)23-21(27)19-15-17(26(28)29)10-11-20(19)25-12-5-4-6-13-25/h7-11,14-15,24H,4-6,12-13H2,1-3H3,(H,23,27)
InChIKeyWSKVTKRWHPIMRS-UHFFFAOYSA-N
XLogP3.91
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
N-[3-(tert-butylsulfamoyl)phenyl]-2-methoxy-5-nitrobenzamide
CID 9371958
N-(3-methylsulfanylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068210
N-[3-(ethylcarbamoyl)phenyl]-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 51150163
N-(4-methyl-3-nitrophenyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 39753269
N-naphthalen-2-yl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 9068527
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 55329333
4-(tert-butylsulfamoyl)-N-(3-nitrophenyl)benzamide
CID 34682520
methyl 2-chloro-5-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 34267022
5-nitro-2-piperidin-1-yl-N-[3-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 39190264
2-methyl-3-[(5-nitro-2-piperidin-1-ylbenzoyl)amino]benzoic acid
CID 28674273
N-(3-chloro-4-piperidin-1-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 22781776

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide (CID 43024983) is N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide is CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)c1.
What is the InChIKey of N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is WSKVTKRWHPIMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-22(2,3)24-32(30,31)18-9-7-8-16(14-18)23-21(27)19-15-17(26(28)29)10-11-20(19)25-12-5-4-6-13-25/h7-11,14-15,24H,4-6,12-13H2,1-3H3,(H,23,27).
What are the key properties of N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide?
N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 460.56 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylsulfamoyl)phenyl]-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 43024983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).