2-[[6-[[[4-[3-[(E)-prop-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

C29H28N4O4S — CID 86295317

IUPAC2-[[6-[[[4-[3-[(E)-prop-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESC/C=C/c1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C29H28N4O4S/c1-2-7-22-8-5-9-25(18-22)24-15-13-23(14-16-24)20-33(38(36,37)28-12-3-4-17-30-28)21-26-10-6-11-27(32-26)31-19-29(34)35/h2-18H,19-21H2,1H3,(H,31,32)(H,34,35)/b7-2+
InChIKeyUGOOGACZAVJNMQ-FARCUNLSSA-N
MW528.63 g/mol
LogP5.06
Rot. Bonds11

About 2-[[6-[[[4-[3-[(E)-prop-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid

2-[[6-[[[4-[3-[(E)-prop-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (PubChem CID 86295317) has the molecular formula C29H28N4O4S and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-[[6-[[[4-[3-[(E)-prop-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[[[4-[3-[(E)-prop-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
PubChem CID86295317
Molecular FormulaC29H28N4O4S
Molecular Weight528.63 g/mol
Exact Mass528.18
IUPAC Name2-[[6-[[[4-[3-[(E)-prop-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
SMILESC/C=C/c1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1
InChIInChI=1S/C29H28N4O4S/c1-2-7-22-8-5-9-25(18-22)24-15-13-23(14-16-24)20-33(38(36,37)28-12-3-4-17-30-28)21-26-10-6-11-27(32-26)31-19-29(34)35/h2-18H,19-21H2,1H3,(H,31,32)(H,34,35)/b7-2+
InChIKeyUGOOGACZAVJNMQ-FARCUNLSSA-N
XLogP5.06
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.63
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[[[4-[3-[(E)-prop-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[6-[[(4-Pyridin-2-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 44230722
2-[[6-[[[4-(1-Ethylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260154
2-[[6-[[[4-(1-Propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260155
2-[[6-[[[4-(1-Ethylcyclobutyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260293
2-[[6-[[[4-(4-Chlorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717319
2-[[6-[[[4-(4-Fluorophenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717493
2-[[6-[[(4-Pyridazin-4-ylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717697
2-[[6-[[(4-Phenylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 66717740
2-[[6-[[(4-Tert-butylphenyl)methyl-(3-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815457
2-[[6-[[(4-Tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815480
2-[[6-[[(4-Tert-butylphenyl)methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815631
2-[[6-[[(4-Tert-butylphenyl)methyl-(2-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 70815856

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-[3-[(E)-prop-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The IUPAC name of 2-[[6-[[[4-[3-[(E)-prop-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid (CID 86295317) is 2-[[6-[[[4-[3-[(E)-prop-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid.
What is the SMILES notation for 2-[[6-[[[4-[3-[(E)-prop-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The canonical SMILES for 2-[[6-[[[4-[3-[(E)-prop-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is C/C=C/c1cccc(-c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3ccccn3)cc2)c1.
What is the InChIKey of 2-[[6-[[[4-[3-[(E)-prop-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
The InChIKey is UGOOGACZAVJNMQ-FARCUNLSSA-N. The full InChI is InChI=1S/C29H28N4O4S/c1-2-7-22-8-5-9-25(18-22)24-15-13-23(14-16-24)20-33(38(36,37)28-12-3-4-17-30-28)21-26-10-6-11-27(32-26)31-19-29(34)35/h2-18H,19-21H2,1H3,(H,31,32)(H,34,35)/b7-2+.
What are the key properties of 2-[[6-[[[4-[3-[(E)-prop-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid?
2-[[6-[[[4-[3-[(E)-prop-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid has a molecular weight of 528.63 g/mol, XLogP of 5.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-[3-[(E)-prop-1-enyl]phenyl]phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid is sourced from PubChem (CID 86295317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).