4-bromo-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-nitrophenyl)benzamide

C20H22BrN3O5S — CID 1330759

IUPAC4-bromo-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-nitrophenyl)benzamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Br)C1
InChIInChI=1S/C20H22BrN3O5S/c1-13-8-14(2)12-23(11-13)30(28,29)19-9-15(6-7-18(19)21)20(25)22-16-4-3-5-17(10-16)24(26)27/h3-7,9-10,13-14H,8,11-12H2,1-2H3,(H,22,25)/t13-,14+
InChIKeyDFRKBHUDDKZXSN-OKILXGFUSA-N
MW496.38 g/mol
LogP4.28
Rot. Bonds5

About 4-bromo-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-nitrophenyl)benzamide

4-bromo-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-nitrophenyl)benzamide (PubChem CID 1330759) has the molecular formula C20H22BrN3O5S and a molecular weight of 496.38 g/mol. Its IUPAC name is 4-bromo-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-bromo-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-nitrophenyl)benzamide
PubChem CID1330759
Molecular FormulaC20H22BrN3O5S
Molecular Weight496.38 g/mol
Exact Mass495.05
IUPAC Name4-bromo-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-nitrophenyl)benzamide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Br)C1
InChIInChI=1S/C20H22BrN3O5S/c1-13-8-14(2)12-23(11-13)30(28,29)19-9-15(6-7-18(19)21)20(25)22-16-4-3-5-17(10-16)24(26)27/h3-7,9-10,13-14H,8,11-12H2,1-2H3,(H,22,25)/t13-,14+
InChIKeyDFRKBHUDDKZXSN-OKILXGFUSA-N
XLogP4.28
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 54.28
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-(4-methylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 1310346
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 55347661
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 46521653
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylphenyl)benzamide
CID 8713922
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylphenyl)benzamide
CID 8713920
4-bromo-3-[(4-fluorophenyl)sulfamoyl]-N-(3-nitrophenyl)benzamide
CID 1237508
4-chloro-3-morpholin-4-ylsulfonyl-N-(3-nitrophenyl)benzamide
CID 1121791
(2S)-1-ethylsulfonyl-2-methyl-N-(3-nitrophenyl)-2,3-dihydroindole-5-carboxamide
CID 92671015
3-[(4-bromo-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 5128837
N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-3-methyl-4-nitrobenzamide
CID 41071027
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-methylsulfanylphenyl)benzamide
CID 8761875

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-nitrophenyl)benzamide?
The IUPAC name of 4-bromo-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-nitrophenyl)benzamide (CID 1330759) is 4-bromo-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-nitrophenyl)benzamide.
What is the SMILES notation for 4-bromo-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-nitrophenyl)benzamide?
The canonical SMILES for 4-bromo-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-nitrophenyl)benzamide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2cc(C(=O)Nc3cccc([N+](=O)[O-])c3)ccc2Br)C1.
What is the InChIKey of 4-bromo-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-nitrophenyl)benzamide?
The InChIKey is DFRKBHUDDKZXSN-OKILXGFUSA-N. The full InChI is InChI=1S/C20H22BrN3O5S/c1-13-8-14(2)12-23(11-13)30(28,29)19-9-15(6-7-18(19)21)20(25)22-16-4-3-5-17(10-16)24(26)27/h3-7,9-10,13-14H,8,11-12H2,1-2H3,(H,22,25)/t13-,14+.
What are the key properties of 4-bromo-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-nitrophenyl)benzamide?
4-bromo-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-nitrophenyl)benzamide has a molecular weight of 496.38 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(3-nitrophenyl)benzamide is sourced from PubChem (CID 1330759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).