2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid

C25H32N2O6S — CID 11070986

IUPAC2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)CC(C)C)CC3)cc2)cc1
InChIInChI=1S/C25H32N2O6S/c1-17(2)16-23(28)27-14-12-20(13-15-27)24(25(29)30)26-34(31,32)22-10-6-19(7-11-22)18-4-8-21(33-3)9-5-18/h4-11,17,20,24,26H,12-16H2,1-3H3,(H,29,30)
InChIKeyUYFGGWJRPCRSHW-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.38
Rot. Bonds9

About 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid

2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid (PubChem CID 11070986) has the molecular formula C25H32N2O6S and a molecular weight of 488.61 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid
PubChem CID11070986
Molecular FormulaC25H32N2O6S
Molecular Weight488.61 g/mol
Exact Mass488.20
IUPAC Name2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)CC(C)C)CC3)cc2)cc1
InChIInChI=1S/C25H32N2O6S/c1-17(2)16-23(28)27-14-12-20(13-15-27)24(25(29)30)26-34(31,32)22-10-6-19(7-11-22)18-4-8-21(33-3)9-5-18/h4-11,17,20,24,26H,12-16H2,1-3H3,(H,29,30)
InChIKeyUYFGGWJRPCRSHW-UHFFFAOYSA-N
XLogP3.38
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
CID 70035756
2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]acetic acid
CID 10207095
2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
CID 10121172
(2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
CID 101103825
4-methoxy-N-[(1S)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 93197506
4-methoxy-N-[(1R)-1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]benzamide
CID 93197361
4-methoxy-N-[1-[1-(3-methylbutanoyl)piperidin-4-yl]-2-(3-methylbutan-2-ylamino)-2-oxoethyl]benzamide
CID 46019587
4-methoxy-N-(1-propanoylpiperidin-4-yl)benzenesulfonamide
CID 110819170
4-methoxy-N-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylpropyl]benzenesulfonamide
CID 92698423
2-cyclopropyl-2-[(3-methoxyphenyl)sulfonylamino]acetic acid
CID 81258396
4-methoxy-N-[1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxopropyl]benzenesulfonamide
CID 25046566
ethyl 1-[(2R)-2-[(4-methoxyphenyl)sulfonylamino]propanoyl]piperidine-4-carboxylate
CID 124640325

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid (CID 11070986) is 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid is COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(C(=O)CC(C)C)CC3)cc2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid?
The InChIKey is UYFGGWJRPCRSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6S/c1-17(2)16-23(28)27-14-12-20(13-15-27)24(25(29)30)26-34(31,32)22-10-6-19(7-11-22)18-4-8-21(33-3)9-5-18/h4-11,17,20,24,26H,12-16H2,1-3H3,(H,29,30).
What are the key properties of 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid?
2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid has a molecular weight of 488.61 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 11070986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).