N-[6-(imidazo[1,2-d][1,2,4]thiadiazol-3-ylamino)hexyl]-4-nitrobenzenesulfonamide

C16H20N6O4S2 — CID 10151123

IUPACN-[6-(imidazo[1,2-d][1,2,4]thiadiazol-3-ylamino)hexyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCCCCCNc2nsc3nccn23)cc1
InChIInChI=1S/C16H20N6O4S2/c23-22(24)13-5-7-14(8-6-13)28(25,26)19-10-4-2-1-3-9-17-15-20-27-16-18-11-12-21(15)16/h5-8,11-12,19H,1-4,9-10H2,(H,17,20)
InChIKeyCMHSDVJFHORNCL-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.65
Rot. Bonds11

About N-[6-(imidazo[1,2-d][1,2,4]thiadiazol-3-ylamino)hexyl]-4-nitrobenzenesulfonamide

N-[6-(imidazo[1,2-d][1,2,4]thiadiazol-3-ylamino)hexyl]-4-nitrobenzenesulfonamide (PubChem CID 10151123) has the molecular formula C16H20N6O4S2 and a molecular weight of 424.51 g/mol. Its IUPAC name is N-[6-(imidazo[1,2-d][1,2,4]thiadiazol-3-ylamino)hexyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(imidazo[1,2-d][1,2,4]thiadiazol-3-ylamino)hexyl]-4-nitrobenzenesulfonamide
PubChem CID10151123
Molecular FormulaC16H20N6O4S2
Molecular Weight424.51 g/mol
Exact Mass424.10
IUPAC NameN-[6-(imidazo[1,2-d][1,2,4]thiadiazol-3-ylamino)hexyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)NCCCCCCNc2nsc3nccn23)cc1
InChIInChI=1S/C16H20N6O4S2/c23-22(24)13-5-7-14(8-6-13)28(25,26)19-10-4-2-1-3-9-17-15-20-27-16-18-11-12-21(15)16/h5-8,11-12,19H,1-4,9-10H2,(H,17,20)
InChIKeyCMHSDVJFHORNCL-UHFFFAOYSA-N
XLogP2.65
TPSA131.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(imidazo[1,2-d][1,2,4]thiadiazol-3-ylamino)hexyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[6-(imidazo[1,2-d][1,2,4]thiadiazol-3-ylamino)hexyl]-4-nitrobenzenesulfonamide (CID 10151123) is N-[6-(imidazo[1,2-d][1,2,4]thiadiazol-3-ylamino)hexyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[6-(imidazo[1,2-d][1,2,4]thiadiazol-3-ylamino)hexyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[6-(imidazo[1,2-d][1,2,4]thiadiazol-3-ylamino)hexyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)NCCCCCCNc2nsc3nccn23)cc1.
What is the InChIKey of N-[6-(imidazo[1,2-d][1,2,4]thiadiazol-3-ylamino)hexyl]-4-nitrobenzenesulfonamide?
The InChIKey is CMHSDVJFHORNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O4S2/c23-22(24)13-5-7-14(8-6-13)28(25,26)19-10-4-2-1-3-9-17-15-20-27-16-18-11-12-21(15)16/h5-8,11-12,19H,1-4,9-10H2,(H,17,20).
What are the key properties of N-[6-(imidazo[1,2-d][1,2,4]thiadiazol-3-ylamino)hexyl]-4-nitrobenzenesulfonamide?
N-[6-(imidazo[1,2-d][1,2,4]thiadiazol-3-ylamino)hexyl]-4-nitrobenzenesulfonamide has a molecular weight of 424.51 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(imidazo[1,2-d][1,2,4]thiadiazol-3-ylamino)hexyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 10151123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).