3-[[7-[(6-cyanonaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfamoylmethyl]benzoic acid

C31H28N2O5S — CID 57010969

IUPAC3-[[7-[(6-cyanonaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfamoylmethyl]benzoic acid
SMILESN#Cc1ccc2c(COc3ccc4c(c3)C(CNS(=O)(=O)Cc3cccc(C(=O)O)c3)CCC4)cccc2c1
InChIInChI=1S/C31H28N2O5S/c32-17-21-10-13-29-24(14-21)6-3-9-27(29)19-38-28-12-11-23-5-2-8-26(30(23)16-28)18-33-39(36,37)20-22-4-1-7-25(15-22)31(34)35/h1,3-4,6-7,9-16,26,33H,2,5,8,18-20H2,(H,34,35)
InChIKeyYYGLVPBRXYWEGU-UHFFFAOYSA-N
MW540.64 g/mol
LogP5.53
Rot. Bonds9

About 3-[[7-[(6-cyanonaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfamoylmethyl]benzoic acid

3-[[7-[(6-cyanonaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfamoylmethyl]benzoic acid (PubChem CID 57010969) has the molecular formula C31H28N2O5S and a molecular weight of 540.64 g/mol. Its IUPAC name is 3-[[7-[(6-cyanonaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfamoylmethyl]benzoic acid.

Molecular Properties

Compound Name3-[[7-[(6-cyanonaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfamoylmethyl]benzoic acid
PubChem CID57010969
Molecular FormulaC31H28N2O5S
Molecular Weight540.64 g/mol
Exact Mass540.17
IUPAC Name3-[[7-[(6-cyanonaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfamoylmethyl]benzoic acid
SMILESN#Cc1ccc2c(COc3ccc4c(c3)C(CNS(=O)(=O)Cc3cccc(C(=O)O)c3)CCC4)cccc2c1
InChIInChI=1S/C31H28N2O5S/c32-17-21-10-13-29-24(14-21)6-3-9-27(29)19-38-28-12-11-23-5-2-8-26(30(23)16-28)18-33-39(36,37)20-22-4-1-7-25(15-22)31(34)35/h1,3-4,6-7,9-16,26,33H,2,5,8,18-20H2,(H,34,35)
InChIKeyYYGLVPBRXYWEGU-UHFFFAOYSA-N
XLogP5.53
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[(6-cyanonaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfamoylmethyl]benzoic acid?
The IUPAC name of 3-[[7-[(6-cyanonaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfamoylmethyl]benzoic acid (CID 57010969) is 3-[[7-[(6-cyanonaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfamoylmethyl]benzoic acid.
What is the SMILES notation for 3-[[7-[(6-cyanonaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfamoylmethyl]benzoic acid?
The canonical SMILES for 3-[[7-[(6-cyanonaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfamoylmethyl]benzoic acid is N#Cc1ccc2c(COc3ccc4c(c3)C(CNS(=O)(=O)Cc3cccc(C(=O)O)c3)CCC4)cccc2c1.
What is the InChIKey of 3-[[7-[(6-cyanonaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfamoylmethyl]benzoic acid?
The InChIKey is YYGLVPBRXYWEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O5S/c32-17-21-10-13-29-24(14-21)6-3-9-27(29)19-38-28-12-11-23-5-2-8-26(30(23)16-28)18-33-39(36,37)20-22-4-1-7-25(15-22)31(34)35/h1,3-4,6-7,9-16,26,33H,2,5,8,18-20H2,(H,34,35).
What are the key properties of 3-[[7-[(6-cyanonaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfamoylmethyl]benzoic acid?
3-[[7-[(6-cyanonaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfamoylmethyl]benzoic acid has a molecular weight of 540.64 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[(6-cyanonaphthalen-1-yl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]methylsulfamoylmethyl]benzoic acid is sourced from PubChem (CID 57010969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).