3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]-2-methylbenzenesulfonic acid

C27H31N3O5S — CID 141156929

IUPAC3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]-2-methylbenzenesulfonic acid
SMILESCCOc1cc(CN2CCC(NC(=O)c3cccc(S(=O)(=O)O)c3C)CC2)ccc1-c1ccncc1
InChIInChI=1S/C27H31N3O5S/c1-3-35-25-17-20(7-8-24(25)21-9-13-28-14-10-21)18-30-15-11-22(12-16-30)29-27(31)23-5-4-6-26(19(23)2)36(32,33)34/h4-10,13-14,17,22H,3,11-12,15-16,18H2,1-2H3,(H,29,31)(H,32,33,34)
InChIKeyALBAZZYMMIXIHD-UHFFFAOYSA-N
MW509.63 g/mol
LogP4.10
Rot. Bonds8

About 3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]-2-methylbenzenesulfonic acid

3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]-2-methylbenzenesulfonic acid (PubChem CID 141156929) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is 3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]-2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]-2-methylbenzenesulfonic acid
PubChem CID141156929
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]-2-methylbenzenesulfonic acid
SMILESCCOc1cc(CN2CCC(NC(=O)c3cccc(S(=O)(=O)O)c3C)CC2)ccc1-c1ccncc1
InChIInChI=1S/C27H31N3O5S/c1-3-35-25-17-20(7-8-24(25)21-9-13-28-14-10-21)18-30-15-11-22(12-16-30)29-27(31)23-5-4-6-26(19(23)2)36(32,33)34/h4-10,13-14,17,22H,3,11-12,15-16,18H2,1-2H3,(H,29,31)(H,32,33,34)
InChIKeyALBAZZYMMIXIHD-UHFFFAOYSA-N
XLogP4.10
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.63
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]phenyl] methanesulfonate
CID 87460198
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-fluoro-2-methylbenzamide
CID 10200703
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2,3-dimethylbenzamide
CID 55957612
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-2-propan-2-ylsulfonylbenzamide
CID 55964244
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethoxy-4-(pyridin-4-ylmethoxy)benzamide
CID 55558162
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-2-phenoxypyridine-3-carboxamide
CID 55745402
2-methyl-3-(4-methylphenyl)-N-[1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperidin-4-yl]benzamide
CID 118154870
2-methyl-3-pyridin-3-yl-N-[1-[[6-[4-[(3-pyridin-3-ylbenzoyl)amino]piperidin-1-yl]-3-pyridinyl]methyl]piperidin-4-yl]benzamide
CID 73438509
N-cyclobutyl-5-methyl-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxybenzamide
CID 72911709
N-[1-[[3-(2-methoxyphenyl)phenyl]methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 134800740
N-[1-[[4-(hydroxymethyl)phenyl]methyl]piperidin-4-yl]-2-methylbenzamide
CID 110009371
2-(propan-2-ylamino)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 154746519

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]-2-methylbenzenesulfonic acid?
The IUPAC name of 3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]-2-methylbenzenesulfonic acid (CID 141156929) is 3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]-2-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]-2-methylbenzenesulfonic acid?
The canonical SMILES for 3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]-2-methylbenzenesulfonic acid is CCOc1cc(CN2CCC(NC(=O)c3cccc(S(=O)(=O)O)c3C)CC2)ccc1-c1ccncc1.
What is the InChIKey of 3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]-2-methylbenzenesulfonic acid?
The InChIKey is ALBAZZYMMIXIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-3-35-25-17-20(7-8-24(25)21-9-13-28-14-10-21)18-30-15-11-22(12-16-30)29-27(31)23-5-4-6-26(19(23)2)36(32,33)34/h4-10,13-14,17,22H,3,11-12,15-16,18H2,1-2H3,(H,29,31)(H,32,33,34).
What are the key properties of 3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]-2-methylbenzenesulfonic acid?
3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]-2-methylbenzenesulfonic acid has a molecular weight of 509.63 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(3-ethoxy-4-pyridin-4-ylphenyl)methyl]piperidin-4-yl]carbamoyl]-2-methylbenzenesulfonic acid is sourced from PubChem (CID 141156929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).