N-[5-[(5-chloro-2-pyridinyl)sulfamoyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide

C18H17ClF3N3O4S — CID 76585505

IUPACN-[5-[(5-chloro-2-pyridinyl)sulfamoyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)c2c1CC(NC(=O)C(F)(F)F)CC2
InChIInChI=1S/C18H17ClF3N3O4S/c1-29-14-5-6-15(30(27,28)25-16-7-2-10(19)9-23-16)12-4-3-11(8-13(12)14)24-17(26)18(20,21)22/h2,5-7,9,11H,3-4,8H2,1H3,(H,23,25)(H,24,26)
InChIKeyTVEXXWXEHKPXQA-UHFFFAOYSA-N
MW463.87 g/mol
LogP3.08
Rot. Bonds5

About N-[5-[(5-chloro-2-pyridinyl)sulfamoyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide

N-[5-[(5-chloro-2-pyridinyl)sulfamoyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 76585505) has the molecular formula C18H17ClF3N3O4S and a molecular weight of 463.87 g/mol. Its IUPAC name is N-[5-[(5-chloro-2-pyridinyl)sulfamoyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-[(5-chloro-2-pyridinyl)sulfamoyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide
PubChem CID76585505
Molecular FormulaC18H17ClF3N3O4S
Molecular Weight463.87 g/mol
Exact Mass463.06
IUPAC NameN-[5-[(5-chloro-2-pyridinyl)sulfamoyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)c2c1CC(NC(=O)C(F)(F)F)CC2
InChIInChI=1S/C18H17ClF3N3O4S/c1-29-14-5-6-15(30(27,28)25-16-7-2-10(19)9-23-16)12-4-3-11(8-13(12)14)24-17(26)18(20,21)22/h2,5-7,9,11H,3-4,8H2,1H3,(H,23,25)(H,24,26)
InChIKeyTVEXXWXEHKPXQA-UHFFFAOYSA-N
XLogP3.08
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(5-chloro-2-pyridinyl)sulfamoyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-[(5-chloro-2-pyridinyl)sulfamoyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide (CID 76585505) is N-[5-[(5-chloro-2-pyridinyl)sulfamoyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-[(5-chloro-2-pyridinyl)sulfamoyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-[(5-chloro-2-pyridinyl)sulfamoyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide is COc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)c2c1CC(NC(=O)C(F)(F)F)CC2.
What is the InChIKey of N-[5-[(5-chloro-2-pyridinyl)sulfamoyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is TVEXXWXEHKPXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O4S/c1-29-14-5-6-15(30(27,28)25-16-7-2-10(19)9-23-16)12-4-3-11(8-13(12)14)24-17(26)18(20,21)22/h2,5-7,9,11H,3-4,8H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[5-[(5-chloro-2-pyridinyl)sulfamoyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide?
N-[5-[(5-chloro-2-pyridinyl)sulfamoyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 463.87 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(5-chloro-2-pyridinyl)sulfamoyl]-8-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 76585505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).