5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide

C18H24N6O4S — CID 40809092

IUPAC5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC[C@@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C18H24N6O4S/c19-29(27,28)16-11-14(24(25)26)7-8-15(16)22-9-4-5-13(12-22)18-21-20-17-6-2-1-3-10-23(17)18/h7-8,11,13H,1-6,9-10,12H2,(H2,19,27,28)/t13-/m1/s1
InChIKeyPQNMKORSCLANCR-CYBMUJFWSA-N
MW420.50 g/mol
LogP1.94
Rot. Bonds4

About 5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide

5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide (PubChem CID 40809092) has the molecular formula C18H24N6O4S and a molecular weight of 420.50 g/mol. Its IUPAC name is 5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide
PubChem CID40809092
Molecular FormulaC18H24N6O4S
Molecular Weight420.50 g/mol
Exact Mass420.16
IUPAC Name5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC[C@@H](c2nnc3n2CCCCC3)C1
InChIInChI=1S/C18H24N6O4S/c19-29(27,28)16-11-14(24(25)26)7-8-15(16)22-9-4-5-13(12-22)18-21-20-17-6-2-1-3-10-23(17)18/h7-8,11,13H,1-6,9-10,12H2,(H2,19,27,28)/t13-/m1/s1
InChIKeyPQNMKORSCLANCR-CYBMUJFWSA-N
XLogP1.94
TPSA137.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-nitrobenzenesulfonamide
CID 75370861
5-nitro-2-[3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperidin-1-yl]benzenesulfonamide
CID 133387907
3-[1-(2,4-dinitrophenyl)pyrrolidin-2-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 51304124
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 47066458
3-[1-(3-methyl-5-nitroimidazol-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 18144992
3-[1-(6-pyrrolidin-1-ylpyrimidin-4-yl)piperidin-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 133290557
3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidine-1-sulfonyl fluoride
CID 146094303
3-(1-quinolin-4-ylpiperidin-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 75370498
1-(2-chloro-4-nitrophenyl)-3-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidine
CID 75397530
1-(2,4-dinitrophenyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 43063352
2-(2,6-dimethylmorpholin-4-yl)-5-nitrobenzenesulfonamide
CID 78782987
[5-[1-(2-fluoro-4-nitrophenyl)piperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 138009062

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide?
The IUPAC name of 5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide (CID 40809092) is 5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide.
What is the SMILES notation for 5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide?
The canonical SMILES for 5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide is NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC[C@@H](c2nnc3n2CCCCC3)C1.
What is the InChIKey of 5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide?
The InChIKey is PQNMKORSCLANCR-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24N6O4S/c19-29(27,28)16-11-14(24(25)26)7-8-15(16)22-9-4-5-13(12-22)18-21-20-17-6-2-1-3-10-23(17)18/h7-8,11,13H,1-6,9-10,12H2,(H2,19,27,28)/t13-/m1/s1.
What are the key properties of 5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide?
5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide has a molecular weight of 420.50 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(3R)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]benzenesulfonamide is sourced from PubChem (CID 40809092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).