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

C17H10ClNO3S2 — CID 1188108

IUPACN-(3-chlorophenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide
SMILESO=C1Sc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)c3cccc1c23
InChIInChI=1S/C17H10ClNO3S2/c18-10-3-1-4-11(9-10)19-24(21,22)15-8-7-14-16-12(15)5-2-6-13(16)17(20)23-14/h1-9,19H
InChIKeyXYNHBKKVCCWIPO-UHFFFAOYSA-N
MW375.86 g/mol
LogP4.54
Rot. Bonds3

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

N-(3-chlorophenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide (PubChem CID 1188108) has the molecular formula C17H10ClNO3S2 and a molecular weight of 375.86 g/mol. Its IUPAC name is N-(3-chlorophenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide
PubChem CID1188108
Molecular FormulaC17H10ClNO3S2
Molecular Weight375.86 g/mol
Exact Mass374.98
IUPAC NameN-(3-chlorophenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide
SMILESO=C1Sc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)c3cccc1c23
InChIInChI=1S/C17H10ClNO3S2/c18-10-3-1-4-11(9-10)19-24(21,22)15-8-7-14-16-12(15)5-2-6-13(16)17(20)23-14/h1-9,19H
InChIKeyXYNHBKKVCCWIPO-UHFFFAOYSA-N
XLogP4.54
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-chlorophenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide?
The IUPAC name of N-(3-chlorophenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide (CID 1188108) is N-(3-chlorophenyl)-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-(3-chlorophenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide is O=C1Sc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)c3cccc1c23.
What is the InChIKey of N-(3-chlorophenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide?
The InChIKey is XYNHBKKVCCWIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClNO3S2/c18-10-3-1-4-11(9-10)19-24(21,22)15-8-7-14-16-12(15)5-2-6-13(16)17(20)23-14/h1-9,19H.
What are the key properties of N-(3-chlorophenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide?
N-(3-chlorophenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide has a molecular weight of 375.86 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-3-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaene-9-sulfonamide is sourced from PubChem (CID 1188108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).