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

C33H36ClFN2O5S — CID 15516387

IUPAC3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
SMILESO=C(O)CCc1c(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)ccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C33H36ClFN2O5S/c34-26-5-10-29(11-6-26)43(41,42)36-28-9-12-31-25(21-28)2-1-22(30(31)13-14-32(38)39)15-18-37-19-16-24(17-20-37)33(40)23-3-7-27(35)8-4-23/h1-8,10-11,24,28,36H,9,12-21H2,(H,38,39)
InChIKeyTXIFQXRTMQKDSA-UHFFFAOYSA-N
MW627.18 g/mol
LogP5.47
Rot. Bonds11

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

3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid (PubChem CID 15516387) has the molecular formula C33H36ClFN2O5S and a molecular weight of 627.18 g/mol. Its IUPAC name is 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
PubChem CID15516387
Molecular FormulaC33H36ClFN2O5S
Molecular Weight627.18 g/mol
Exact Mass626.20
IUPAC Name3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
SMILESO=C(O)CCc1c(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)ccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C33H36ClFN2O5S/c34-26-5-10-29(11-6-26)43(41,42)36-28-9-12-31-25(21-28)2-1-22(30(31)13-14-32(38)39)15-18-37-19-16-24(17-20-37)33(40)23-3-7-27(35)8-4-23/h1-8,10-11,24,28,36H,9,12-21H2,(H,38,39)
InChIKeyTXIFQXRTMQKDSA-UHFFFAOYSA-N
XLogP5.47
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.18
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid with MolForge

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Related Compounds

3-[2-methyl-6-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid
CID 143027480
3-[7-[(4-chlorophenyl)sulfonylamino]-4-(3-methoxy-3-oxopropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
CID 18614869
4-[2-[(4-chlorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-4-oxobutanoic acid
CID 3087365
(4-chlorophenyl)-[1-[6-(2,5-difluorophenyl)hexyl]piperidin-4-yl]methanone
CID 142018842
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
1-(4-chlorophenyl)-3-[4-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]urea
CID 25015921
N-[4-[3-[4-(4-fluorobenzoyl)piperidin-1-yl]propanoyl]phenyl]methanesulfonamide
CID 15816994
(4-fluorophenyl)-[1-[2-(2-iodophenyl)ethyl]piperidin-4-yl]methanone
CID 11016205
3-[3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 5036
3-[6-[(4-chlorophenyl)sulfonylamino]-3-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]propanoic acid
CID 10254784
N-[1-[3-(4-chlorophenyl)sulfanylpropanoyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 34346590
N-(4-bromophenyl)-3-[4-[(4-fluorophenyl)sulfonylamino]piperidin-1-yl]propanamide
CID 60508186

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid (CID 15516387) is 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid is O=C(O)CCc1c(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)ccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
The InChIKey is TXIFQXRTMQKDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClFN2O5S/c34-26-5-10-29(11-6-26)43(41,42)36-28-9-12-31-25(21-28)2-1-22(30(31)13-14-32(38)39)15-18-37-19-16-24(17-20-37)33(40)23-3-7-27(35)8-4-23/h1-8,10-11,24,28,36H,9,12-21H2,(H,38,39).
What are the key properties of 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid?
3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid has a molecular weight of 627.18 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoic acid is sourced from PubChem (CID 15516387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).