5-[[4-[4-methyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

C20H26N5O4S3+ — CID 11387800

IUPAC5-[[4-[4-methyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCc1cc(C(C)C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)C)c1
InChIInChI=1S/C20H26N5O4S3/c1-12(2)17-10-14(5)11-18(13(3)4)25(17)15-6-8-16(9-7-15)32(28,29)24-19-22-23-20(30-19)31(21,26)27/h6-13H,1-5H3,(H,22,24)(H2,21,26,27)/q+1
InChIKeyIOVFZDQUWQWZBK-UHFFFAOYSA-N
MW496.66 g/mol
LogP2.82
Rot. Bonds7

About 5-[[4-[4-methyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide

5-[[4-[4-methyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (PubChem CID 11387800) has the molecular formula C20H26N5O4S3+ and a molecular weight of 496.66 g/mol. Its IUPAC name is 5-[[4-[4-methyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.

Molecular Properties

Compound Name5-[[4-[4-methyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
PubChem CID11387800
Molecular FormulaC20H26N5O4S3+
Molecular Weight496.66 g/mol
Exact Mass496.11
IUPAC Name5-[[4-[4-methyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide
SMILESCc1cc(C(C)C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)C)c1
InChIInChI=1S/C20H26N5O4S3/c1-12(2)17-10-14(5)11-18(13(3)4)25(17)15-6-8-16(9-7-15)32(28,29)24-19-22-23-20(30-19)31(21,26)27/h6-13H,1-5H3,(H,22,24)(H2,21,26,27)/q+1
InChIKeyIOVFZDQUWQWZBK-UHFFFAOYSA-N
XLogP2.82
TPSA135.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 52.82
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-[4-methyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The IUPAC name of 5-[[4-[4-methyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide (CID 11387800) is 5-[[4-[4-methyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide.
What is the SMILES notation for 5-[[4-[4-methyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The canonical SMILES for 5-[[4-[4-methyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is Cc1cc(C(C)C)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(C(C)C)c1.
What is the InChIKey of 5-[[4-[4-methyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
The InChIKey is IOVFZDQUWQWZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N5O4S3/c1-12(2)17-10-14(5)11-18(13(3)4)25(17)15-6-8-16(9-7-15)32(28,29)24-19-22-23-20(30-19)31(21,26)27/h6-13H,1-5H3,(H,22,24)(H2,21,26,27)/q+1.
What are the key properties of 5-[[4-[4-methyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide?
5-[[4-[4-methyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide has a molecular weight of 496.66 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-methyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide is sourced from PubChem (CID 11387800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).