5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

C27H32N5O4S3+ — CID 11262485

IUPAC5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCCCCc1cc(-c2ccccc2)cc(CCCC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C27H32N5O4S3/c1-3-5-12-23-18-21(20-10-8-7-9-11-20)19-24(13-6-4-2)32(23)22-14-16-25(17-15-22)39(35,36)31-26-29-30-27(37-26)38(28,33)34/h7-11,14-19H,3-6,12-13H2,1-2H3,(H,29,31)(H2,28,33,34)/q+1
InChIKeyGPRWAZNAHSCQBJ-UHFFFAOYSA-N
MW586.79 g/mol
LogP4.62
Rot. Bonds12

About 5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 11262485) has the molecular formula C27H32N5O4S3+ and a molecular weight of 586.79 g/mol. Its IUPAC name is 5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID11262485
Molecular FormulaC27H32N5O4S3+
Molecular Weight586.79 g/mol
Exact Mass586.16
IUPAC Name5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCCCCc1cc(-c2ccccc2)cc(CCCC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIInChI=1S/C27H32N5O4S3/c1-3-5-12-23-18-21(20-10-8-7-9-11-20)19-24(13-6-4-2)32(23)22-14-16-25(17-15-22)39(35,36)31-26-29-30-27(37-26)38(28,33)34/h7-11,14-19H,3-6,12-13H2,1-2H3,(H,29,31)(H2,28,33,34)/q+1
InChIKeyGPRWAZNAHSCQBJ-UHFFFAOYSA-N
XLogP4.62
TPSA135.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.79
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 11262485) is 5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is CCCCc1cc(-c2ccccc2)cc(CCCC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.
What is the InChIKey of 5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is GPRWAZNAHSCQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N5O4S3/c1-3-5-12-23-18-21(20-10-8-7-9-11-20)19-24(13-6-4-2)32(23)22-14-16-25(17-15-22)39(35,36)31-26-29-30-27(37-26)38(28,33)34/h7-11,14-19H,3-6,12-13H2,1-2H3,(H,29,31)(H2,28,33,34)/q+1.
What are the key properties of 5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 586.79 g/mol, XLogP of 4.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,6-dibutyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 11262485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).