3-[2-methyl-6-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid

C21H25NO4S — CID 143027480

IUPAC3-[2-methyl-6-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC2CCc3c(ccc(C)c3CCC(=O)O)C2)cc1
InChIInChI=1S/C21H25NO4S/c1-14-3-8-18(9-4-14)27(25,26)22-17-7-10-20-16(13-17)6-5-15(2)19(20)11-12-21(23)24/h3-6,8-9,17,22H,7,10-13H2,1-2H3,(H,23,24)
InChIKeyRECYTSREGQYTPA-UHFFFAOYSA-N
MW387.50 g/mol
LogP3.16
Rot. Bonds6

About 3-[2-methyl-6-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid

3-[2-methyl-6-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid (PubChem CID 143027480) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 3-[2-methyl-6-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-6-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
PubChem CID143027480
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name3-[2-methyl-6-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
SMILESCc1ccc(S(=O)(=O)NC2CCc3c(ccc(C)c3CCC(=O)O)C2)cc1
InChIInChI=1S/C21H25NO4S/c1-14-3-8-18(9-4-14)27(25,26)22-17-7-10-20-16(13-17)6-5-15(2)19(20)11-12-21(23)24/h3-6,8-9,17,22H,7,10-13H2,1-2H3,(H,23,24)
InChIKeyRECYTSREGQYTPA-UHFFFAOYSA-N
XLogP3.16
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-6-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[2-methyl-6-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid (CID 143027480) is 3-[2-methyl-6-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-6-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[2-methyl-6-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid is Cc1ccc(S(=O)(=O)NC2CCc3c(ccc(C)c3CCC(=O)O)C2)cc1.
What is the InChIKey of 3-[2-methyl-6-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The InChIKey is RECYTSREGQYTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-14-3-8-18(9-4-14)27(25,26)22-17-7-10-20-16(13-17)6-5-15(2)19(20)11-12-21(23)24/h3-6,8-9,17,22H,7,10-13H2,1-2H3,(H,23,24).
What are the key properties of 3-[2-methyl-6-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
3-[2-methyl-6-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid has a molecular weight of 387.50 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-6-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid is sourced from PubChem (CID 143027480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).