N-(4-methoxyphenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide

C18H13NO4S2 — CID 1079390

IUPACN-(4-methoxyphenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)S3)cc1
InChIInChI=1S/C18H13NO4S2/c1-23-12-7-5-11(6-8-12)19-25(21,22)16-10-9-15-17-13(16)3-2-4-14(17)18(20)24-15/h2-10,19H,1H3
InChIKeyVDIGUVMBOWNYMG-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.90
Rot. Bonds4

About N-(4-methoxyphenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide

N-(4-methoxyphenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide (PubChem CID 1079390) has the molecular formula C18H13NO4S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide
PubChem CID1079390
Molecular FormulaC18H13NO4S2
Molecular Weight371.44 g/mol
Exact Mass371.03
IUPAC NameN-(4-methoxyphenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)S3)cc1
InChIInChI=1S/C18H13NO4S2/c1-23-12-7-5-11(6-8-12)19-25(21,22)16-10-9-15-17-13(16)3-2-4-14(17)18(20)24-15/h2-10,19H,1H3
InChIKeyVDIGUVMBOWNYMG-UHFFFAOYSA-N
XLogP3.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide (CID 1079390) is N-(4-methoxyphenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)S3)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide?
The InChIKey is VDIGUVMBOWNYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4S2/c1-23-12-7-5-11(6-8-12)19-25(21,22)16-10-9-15-17-13(16)3-2-4-14(17)18(20)24-15/h2-10,19H,1H3.
What are the key properties of N-(4-methoxyphenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide?
N-(4-methoxyphenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide has a molecular weight of 371.44 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide is sourced from PubChem (CID 1079390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).