5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]-1,3,4-thiadiazol-2-amine

C18H17FN4O4S3 — CID 90313609

IUPAC5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCS(=O)(=O)CC3)cc2F)s1
InChIInChI=1S/C18H17FN4O4S3/c19-15-11-12(5-6-14(15)17-21-22-18(20)28-17)13-3-1-2-4-16(13)30(26,27)23-7-9-29(24,25)10-8-23/h1-6,11H,7-10H2,(H2,20,22)
InChIKeyAIUQJRLEWUWFIV-UHFFFAOYSA-N
MW468.56 g/mol
LogP2.01
Rot. Bonds4

About 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]-1,3,4-thiadiazol-2-amine

5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]-1,3,4-thiadiazol-2-amine (PubChem CID 90313609) has the molecular formula C18H17FN4O4S3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]-1,3,4-thiadiazol-2-amine
PubChem CID90313609
Molecular FormulaC18H17FN4O4S3
Molecular Weight468.56 g/mol
Exact Mass468.04
IUPAC Name5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCS(=O)(=O)CC3)cc2F)s1
InChIInChI=1S/C18H17FN4O4S3/c19-15-11-12(5-6-14(15)17-21-22-18(20)28-17)13-3-1-2-4-16(13)30(26,27)23-7-9-29(24,25)10-8-23/h1-6,11H,7-10H2,(H2,20,22)
InChIKeyAIUQJRLEWUWFIV-UHFFFAOYSA-N
XLogP2.01
TPSA123.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]-1,3,4-thiadiazol-2-amine (CID 90313609) is 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCS(=O)(=O)CC3)cc2F)s1.
What is the InChIKey of 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is AIUQJRLEWUWFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4S3/c19-15-11-12(5-6-14(15)17-21-22-18(20)28-17)13-3-1-2-4-16(13)30(26,27)23-7-9-29(24,25)10-8-23/h1-6,11H,7-10H2,(H2,20,22).
What are the key properties of 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]-1,3,4-thiadiazol-2-amine?
5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 468.56 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-2-fluorophenyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 90313609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).