4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide

C17H22N6O4S — CID 97253804

IUPAC4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC[C@@H](c3nncn3C3CC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N6O4S/c1-18-28(26,27)14-6-7-15(16(9-14)23(24)25)21-8-2-3-12(10-21)17-20-19-11-22(17)13-4-5-13/h6-7,9,11-13,18H,2-5,8,10H2,1H3/t12-/m1/s1
InChIKeyHFQCDTACNVMHND-GFCCVEGCSA-N
MW406.47 g/mol
LogP1.81
Rot. Bonds6

About 4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide

4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 97253804) has the molecular formula C17H22N6O4S and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID97253804
Molecular FormulaC17H22N6O4S
Molecular Weight406.47 g/mol
Exact Mass406.14
IUPAC Name4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N2CCC[C@@H](c3nncn3C3CC3)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H22N6O4S/c1-18-28(26,27)14-6-7-15(16(9-14)23(24)25)21-8-2-3-12(10-21)17-20-19-11-22(17)13-4-5-13/h6-7,9,11-13,18H,2-5,8,10H2,1H3/t12-/m1/s1
InChIKeyHFQCDTACNVMHND-GFCCVEGCSA-N
XLogP1.81
TPSA123.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-(4-cyclopropyl-1,2,4-triazol-3-yl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 133422966
1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 43063352
1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine
CID 75397530
1-(4-iodo-2-nitrophenyl)-3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidine
CID 133448933
4-(3-anilinopiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 133363179
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052
4-(4-fluoropiperidin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 67992994
N-methyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzenesulfonamide
CID 9283312
morpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone
CID 133448975
4-(4-acetylpiperazin-1-yl)-N-methyl-3-nitrobenzenesulfonamide
CID 9279383
3-[(3R)-1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]-[1,2,4]triazolo[4,3-a]pyridine
CID 27869333
1-(4-methylsulfonyl-2-nitrophenyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 133363851

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide (CID 97253804) is 4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide is CNS(=O)(=O)c1ccc(N2CCC[C@@H](c3nncn3C3CC3)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is HFQCDTACNVMHND-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N6O4S/c1-18-28(26,27)14-6-7-15(16(9-14)23(24)25)21-8-2-3-12(10-21)17-20-19-11-22(17)13-4-5-13/h6-7,9,11-13,18H,2-5,8,10H2,1H3/t12-/m1/s1.
What are the key properties of 4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide?
4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 406.47 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 97253804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).