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

C22H26ClNO4S — CID 19003226

IUPAC3-[6-[(4-chlorophenyl)sulfonylamino]-2-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
SMILESCC(C)c1ccc2c(c1CCC(=O)O)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C22H26ClNO4S/c1-14(2)19-9-3-15-13-17(6-10-20(15)21(19)11-12-22(25)26)24-29(27,28)18-7-4-16(23)5-8-18/h3-5,7-9,14,17,24H,6,10-13H2,1-2H3,(H,25,26)
InChIKeyGNFABGNHHHWVSP-UHFFFAOYSA-N
MW435.97 g/mol
LogP4.32
Rot. Bonds7

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

3-[6-[(4-chlorophenyl)sulfonylamino]-2-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid (PubChem CID 19003226) has the molecular formula C22H26ClNO4S and a molecular weight of 435.97 g/mol. Its IUPAC name is 3-[6-[(4-chlorophenyl)sulfonylamino]-2-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(4-chlorophenyl)sulfonylamino]-2-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
PubChem CID19003226
Molecular FormulaC22H26ClNO4S
Molecular Weight435.97 g/mol
Exact Mass435.13
IUPAC Name3-[6-[(4-chlorophenyl)sulfonylamino]-2-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
SMILESCC(C)c1ccc2c(c1CCC(=O)O)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C22H26ClNO4S/c1-14(2)19-9-3-15-13-17(6-10-20(15)21(19)11-12-22(25)26)24-29(27,28)18-7-4-16(23)5-8-18/h3-5,7-9,14,17,24H,6,10-13H2,1-2H3,(H,25,26)
InChIKeyGNFABGNHHHWVSP-UHFFFAOYSA-N
XLogP4.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.97
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[6-[(4-Chlorophenyl)sulfonylamino]-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-chlorophenyl)sulfonylamino]-2-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[6-[(4-chlorophenyl)sulfonylamino]-2-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid (CID 19003226) is 3-[6-[(4-chlorophenyl)sulfonylamino]-2-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(4-chlorophenyl)sulfonylamino]-2-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[6-[(4-chlorophenyl)sulfonylamino]-2-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid is CC(C)c1ccc2c(c1CCC(=O)O)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of 3-[6-[(4-chlorophenyl)sulfonylamino]-2-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The InChIKey is GNFABGNHHHWVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO4S/c1-14(2)19-9-3-15-13-17(6-10-20(15)21(19)11-12-22(25)26)24-29(27,28)18-7-4-16(23)5-8-18/h3-5,7-9,14,17,24H,6,10-13H2,1-2H3,(H,25,26).
What are the key properties of 3-[6-[(4-chlorophenyl)sulfonylamino]-2-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
3-[6-[(4-chlorophenyl)sulfonylamino]-2-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid has a molecular weight of 435.97 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-chlorophenyl)sulfonylamino]-2-propan-2-yl-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid is sourced from PubChem (CID 19003226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).