2-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid

C24H28N4O5S — CID 70035756

IUPAC2-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(Cc4ncc[nH]4)CC3)cc2)cc1
InChIInChI=1S/C24H28N4O5S/c1-33-20-6-2-17(3-7-20)18-4-8-21(9-5-18)34(31,32)27-23(24(29)30)19-10-14-28(15-11-19)16-22-25-12-13-26-22/h2-9,12-13,19,23,27H,10-11,14-16H2,1H3,(H,25,26)(H,29,30)
InChIKeyXSKWVQAVYFBPCI-UHFFFAOYSA-N
MW484.58 g/mol
LogP2.73
Rot. Bonds9

About 2-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid

2-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid (PubChem CID 70035756) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is 2-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
PubChem CID70035756
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Name2-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(Cc4ncc[nH]4)CC3)cc2)cc1
InChIInChI=1S/C24H28N4O5S/c1-33-20-6-2-17(3-7-20)18-4-8-21(9-5-18)34(31,32)27-23(24(29)30)19-10-14-28(15-11-19)16-22-25-12-13-26-22/h2-9,12-13,19,23,27H,10-11,14-16H2,1H3,(H,25,26)(H,29,30)
InChIKeyXSKWVQAVYFBPCI-UHFFFAOYSA-N
XLogP2.73
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl]acetic acid
CID 10207095
2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-2-[1-(3-methylbutanoyl)piperidin-4-yl]acetic acid
CID 11070986
(2R)-2-[(1S,4S)-2-bromo-4-hydroxycyclohex-2-en-1-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
CID 101103825
2-[4-[benzyl(methylsulfonyl)amino]cyclohexyl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid
CID 10121172
2-cyclopropyl-2-[(3-methoxyphenyl)sulfonylamino]acetic acid
CID 81258396
[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 45228574
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
methyl (2R)-2-[[4-(4-bromophenyl)phenyl]sulfonylamino]-2-(4-hydroxycyclohexyl)acetate
CID 91120603
2-[[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1H-imidazole
CID 50953533
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]butanamide
CID 32524131
N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 84912637
1-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
CID 45223114

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid (CID 70035756) is 2-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid is COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCN(Cc4ncc[nH]4)CC3)cc2)cc1.
What is the InChIKey of 2-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid?
The InChIKey is XSKWVQAVYFBPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-33-20-6-2-17(3-7-20)18-4-8-21(9-5-18)34(31,32)27-23(24(29)30)19-10-14-28(15-11-19)16-22-25-12-13-26-22/h2-9,12-13,19,23,27H,10-11,14-16H2,1H3,(H,25,26)(H,29,30).
What are the key properties of 2-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid?
2-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid has a molecular weight of 484.58 g/mol, XLogP of 2.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 70035756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).