4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid

C20H26N2O4S — CID 53496159

IUPAC4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCC3CCC(C(=O)O)CC3)cccc12
InChIInChI=1S/C20H26N2O4S/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)27(25,26)21-13-14-9-11-15(12-10-14)20(23)24/h3-8,14-15,21H,9-13H2,1-2H3,(H,23,24)
InChIKeyIGAWEQUFPYSZJH-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.08
Rot. Bonds6

About 4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid

4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 53496159) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is 4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID53496159
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(C)c1cccc2c(S(=O)(=O)NCC3CCC(C(=O)O)CC3)cccc12
InChIInChI=1S/C20H26N2O4S/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)27(25,26)21-13-14-9-11-15(12-10-14)20(23)24/h3-8,14-15,21H,9-13H2,1-2H3,(H,23,24)
InChIKeyIGAWEQUFPYSZJH-UHFFFAOYSA-N
XLogP3.08
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid (CID 53496159) is 4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid is CN(C)c1cccc2c(S(=O)(=O)NCC3CCC(C(=O)O)CC3)cccc12.
What is the InChIKey of 4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is IGAWEQUFPYSZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)27(25,26)21-13-14-9-11-15(12-10-14)20(23)24/h3-8,14-15,21H,9-13H2,1-2H3,(H,23,24).
What are the key properties of 4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 390.51 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 53496159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).