4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide

C19H20BrN3O5S — CID 1310346

IUPAC4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
SMILESCC1CCN(S(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Br)CC1
InChIInChI=1S/C19H20BrN3O5S/c1-13-7-9-22(10-8-13)29(27,28)18-11-14(5-6-17(18)20)19(24)21-15-3-2-4-16(12-15)23(25)26/h2-6,11-13H,7-10H2,1H3,(H,21,24)
InChIKeyFCVGPNLRKRRVDP-UHFFFAOYSA-N
MW482.36 g/mol
LogP4.03
Rot. Bonds5

About 4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide

4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide (PubChem CID 1310346) has the molecular formula C19H20BrN3O5S and a molecular weight of 482.36 g/mol. Its IUPAC name is 4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
PubChem CID1310346
Molecular FormulaC19H20BrN3O5S
Molecular Weight482.36 g/mol
Exact Mass481.03
IUPAC Name4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
SMILESCC1CCN(S(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Br)CC1
InChIInChI=1S/C19H20BrN3O5S/c1-13-7-9-22(10-8-13)29(27,28)18-11-14(5-6-17(18)20)19(24)21-15-3-2-4-16(12-15)23(25)26/h2-6,11-13H,7-10H2,1H3,(H,21,24)
InChIKeyFCVGPNLRKRRVDP-UHFFFAOYSA-N
XLogP4.03
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.36
LogP ≤ 54.03
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

4-bromo-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-nitrophenyl)benzamide
CID 1330759
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
CID 1011635
1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-2-(3-nitroanilino)ethanone
CID 110824165
4-chloro-3-morpholin-4-ylsulfonyl-N-(3-nitrophenyl)benzamide
CID 1121791
3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 5128837
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 55347661
4-bromo-3-[(4-fluorophenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide
CID 1237508
4-fluoro-3-(4-methylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 27241778
4-bromo-N-(3-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1341863
4-bromo-N-(3-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 1101775
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide
CID 17432348
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 46521653

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide?
The IUPAC name of 4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide (CID 1310346) is 4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide is CC1CCN(S(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Br)CC1.
What is the InChIKey of 4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide?
The InChIKey is FCVGPNLRKRRVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O5S/c1-13-7-9-22(10-8-13)29(27,28)18-11-14(5-6-17(18)20)19(24)21-15-3-2-4-16(12-15)23(25)26/h2-6,11-13H,7-10H2,1H3,(H,21,24).
What are the key properties of 4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide?
4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide has a molecular weight of 482.36 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 1310346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).