4-ethyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide

C15H17N3O3S2 — CID 90625638

IUPAC4-ethyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2nc3c(s2)C(=O)NCCC3)cc1
InChIInChI=1S/C15H17N3O3S2/c1-2-10-5-7-11(8-6-10)23(20,21)18-15-17-12-4-3-9-16-14(19)13(12)22-15/h5-8H,2-4,9H2,1H3,(H,16,19)(H,17,18)
InChIKeyAEMNQMIAONCLBM-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.18
Rot. Bonds4

About 4-ethyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide

4-ethyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide (PubChem CID 90625638) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 4-ethyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-ethyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide
PubChem CID90625638
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Name4-ethyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide
SMILESCCc1ccc(S(=O)(=O)Nc2nc3c(s2)C(=O)NCCC3)cc1
InChIInChI=1S/C15H17N3O3S2/c1-2-10-5-7-11(8-6-10)23(20,21)18-15-17-12-4-3-9-16-14(19)13(12)22-15/h5-8H,2-4,9H2,1H3,(H,16,19)(H,17,18)
InChIKeyAEMNQMIAONCLBM-UHFFFAOYSA-N
XLogP2.18
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide?
The IUPAC name of 4-ethyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide (CID 90625638) is 4-ethyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-ethyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-ethyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide is CCc1ccc(S(=O)(=O)Nc2nc3c(s2)C(=O)NCCC3)cc1.
What is the InChIKey of 4-ethyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide?
The InChIKey is AEMNQMIAONCLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-2-10-5-7-11(8-6-10)23(20,21)18-15-17-12-4-3-9-16-14(19)13(12)22-15/h5-8H,2-4,9H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 4-ethyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide?
4-ethyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide has a molecular weight of 351.45 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide is sourced from PubChem (CID 90625638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).