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

C25H25ClN2O4S — CID 19003197

IUPAC3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
SMILESO=C(O)CCc1cc(Cc2cccnc2)cc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C25H25ClN2O4S/c26-21-4-7-23(8-5-21)33(31,32)28-22-6-9-24-19(3-10-25(29)30)13-18(14-20(24)15-22)12-17-2-1-11-27-16-17/h1-2,4-5,7-8,11,13-14,16,22,28H,3,6,9-10,12,15H2,(H,29,30)
InChIKeySDULRISASIOYQB-UHFFFAOYSA-N
MW485.01 g/mol
LogP4.18
Rot. Bonds8

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

3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid (PubChem CID 19003197) has the molecular formula C25H25ClN2O4S and a molecular weight of 485.01 g/mol. Its IUPAC name is 3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
PubChem CID19003197
Molecular FormulaC25H25ClN2O4S
Molecular Weight485.01 g/mol
Exact Mass484.12
IUPAC Name3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
SMILESO=C(O)CCc1cc(Cc2cccnc2)cc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C25H25ClN2O4S/c26-21-4-7-23(8-5-21)33(31,32)28-22-6-9-24-19(3-10-25(29)30)13-18(14-20(24)15-22)12-17-2-1-11-27-16-17/h1-2,4-5,7-8,11,13-14,16,22,28H,3,6,9-10,12,15H2,(H,29,30)
InChIKeySDULRISASIOYQB-UHFFFAOYSA-N
XLogP4.18
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid (CID 19003197) is 3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid is O=C(O)CCc1cc(Cc2cccnc2)cc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of 3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The InChIKey is SDULRISASIOYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O4S/c26-21-4-7-23(8-5-21)33(31,32)28-22-6-9-24-19(3-10-25(29)30)13-18(14-20(24)15-22)12-17-2-1-11-27-16-17/h1-2,4-5,7-8,11,13-14,16,22,28H,3,6,9-10,12,15H2,(H,29,30).
What are the key properties of 3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid has a molecular weight of 485.01 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid is sourced from PubChem (CID 19003197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).