4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide

C18H18BrN3O5S — CID 26252644

IUPAC4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18BrN3O5S/c19-16-9-4-13(12-17(16)22(24)25)18(23)20-14-5-7-15(8-6-14)28(26,27)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11H2,(H,20,23)
InChIKeyQKDLGHFGKDXGNP-UHFFFAOYSA-N
MW468.33 g/mol
LogP3.78
Rot. Bonds5

About 4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide

4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide (PubChem CID 26252644) has the molecular formula C18H18BrN3O5S and a molecular weight of 468.33 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
PubChem CID26252644
Molecular FormulaC18H18BrN3O5S
Molecular Weight468.33 g/mol
Exact Mass467.02
IUPAC Name4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18BrN3O5S/c19-16-9-4-13(12-17(16)22(24)25)18(23)20-14-5-7-15(8-6-14)28(26,27)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11H2,(H,20,23)
InChIKeyQKDLGHFGKDXGNP-UHFFFAOYSA-N
XLogP3.78
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 53.78
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

N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 5153892
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
3-bromo-4-ethoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 17073769
4-[[3-(azepan-1-ylsulfonyl)-4-bromobenzoyl]amino]benzoate
CID 2173877
4-bromo-N-(4-carbamoylphenyl)-3-nitrobenzamide
CID 26636179
2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 5181244
N-(4-bromophenyl)-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 46385831
N-(4-fluorophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2704882

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
The IUPAC name of 4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide (CID 26252644) is 4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide.
What is the SMILES notation for 4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
The canonical SMILES for 4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
The InChIKey is QKDLGHFGKDXGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN3O5S/c19-16-9-4-13(12-17(16)22(24)25)18(23)20-14-5-7-15(8-6-14)28(26,27)21-10-2-1-3-11-21/h4-9,12H,1-3,10-11H2,(H,20,23).
What are the key properties of 4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide?
4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide has a molecular weight of 468.33 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 26252644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).