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

C14H18N6O4S — CID 133382873

IUPAC3-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(NCc2nnc3n2CCCCC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N6O4S/c15-25(23,24)12-7-10(6-11(8-12)20(21)22)16-9-14-18-17-13-4-2-1-3-5-19(13)14/h6-8,16H,1-5,9H2,(H2,15,23,24)
InChIKeyIMHUMWUHSNQYRT-UHFFFAOYSA-N
MW366.40 g/mol
LogP1.17
Rot. Bonds5

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

3-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzenesulfonamide (PubChem CID 133382873) has the molecular formula C14H18N6O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is 3-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzenesulfonamide
PubChem CID133382873
Molecular FormulaC14H18N6O4S
Molecular Weight366.40 g/mol
Exact Mass366.11
IUPAC Name3-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(NCc2nnc3n2CCCCC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H18N6O4S/c15-25(23,24)12-7-10(6-11(8-12)20(21)22)16-9-14-18-17-13-4-2-1-3-5-19(13)14/h6-8,16H,1-5,9H2,(H2,15,23,24)
InChIKeyIMHUMWUHSNQYRT-UHFFFAOYSA-N
XLogP1.17
TPSA146.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.17
H-Bond Donors ≤ 52
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

4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)-2-(trifluoromethyl)benzenesulfonamide
CID 133382987
6-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)quinolin-2-amine
CID 133382931
3-(2-cycloheptyloxyethylamino)-5-nitrobenzenesulfonamide
CID 133308700
4-methyl-2-nitro-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 133382980
3,5-dimethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7523872
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenol
CID 54924444
3,4-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 17390796
3-nitro-5-[(2-phenyloxan-3-yl)methylamino]benzenesulfonamide
CID 133274637
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-(4-methylpiperidin-1-yl)sulfonyl-2-nitroaniline
CID 24590572
N-(3,4-difluorophenyl)-6-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)pyridine-3-sulfonamide
CID 133382878
2,3-dimethyl-5-nitro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzenesulfonamide
CID 26487300
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)aniline
CID 60722553

Frequently Asked Questions

What is the IUPAC name of 3-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzenesulfonamide?
The IUPAC name of 3-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzenesulfonamide (CID 133382873) is 3-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for 3-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzenesulfonamide?
The canonical SMILES for 3-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzenesulfonamide is NS(=O)(=O)c1cc(NCc2nnc3n2CCCCC3)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzenesulfonamide?
The InChIKey is IMHUMWUHSNQYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O4S/c15-25(23,24)12-7-10(6-11(8-12)20(21)22)16-9-14-18-17-13-4-2-1-3-5-19(13)14/h6-8,16H,1-5,9H2,(H2,15,23,24).
What are the key properties of 3-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzenesulfonamide?
3-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzenesulfonamide has a molecular weight of 366.40 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 133382873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).