2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

C24H27ClN4O4S — CID 70816091

IUPAC2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCC1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CC1.Cl
InChIInChI=1S/C24H26N4O4S.ClH/c1-24(11-12-24)19-9-7-18(8-10-19)16-28(33(31,32)21-5-3-13-25-14-21)17-20-4-2-6-22(27-20)26-15-23(29)30;/h2-10,13-14H,11-12,15-17H2,1H3,(H,26,27)(H,29,30);1H
InChIKeyYIYFPZMUTRBLQO-UHFFFAOYSA-N
MW503.02 g/mol
LogP3.84
Rot. Bonds10

About 2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride

2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (PubChem CID 70816091) has the molecular formula C24H27ClN4O4S and a molecular weight of 503.02 g/mol. Its IUPAC name is 2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
PubChem CID70816091
Molecular FormulaC24H27ClN4O4S
Molecular Weight503.02 g/mol
Exact Mass502.14
IUPAC Name2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
SMILESCC1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CC1.Cl
InChIInChI=1S/C24H26N4O4S.ClH/c1-24(11-12-24)19-9-7-18(8-10-19)16-28(33(31,32)21-5-3-13-25-14-21)17-20-4-2-6-22(27-20)26-15-23(29)30;/h2-10,13-14H,11-12,15-17H2,1H3,(H,26,27)(H,29,30);1H
InChIKeyYIYFPZMUTRBLQO-UHFFFAOYSA-N
XLogP3.84
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.02
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride with MolForge

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Related Compounds

3-[[6-[[(4-tert-butylphenyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]propanoic acid;hydrochloride
CID 155521506
3,3-dimethyl-2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoic acid
CID 70941790
2-[[6-[[(4-tert-butylcyclohexyl)methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 155539238
2-[[6-[[[4-(1-ethylcyclopropyl)phenyl]methyl-(4-fluorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260285
2-[[6-[[(4-tert-butylphenyl)methyl-(4-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53259984
2-[[6-[[[4-(1-benzylcyclopropyl)phenyl]methyl-pyridin-2-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid
CID 53260290
ethyl 2-[[6-[[[4-(3-prop-1-ynylphenyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
CID 86295319
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[6-[[[4-(1-propan-2-ylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetate
CID 123219537
2-[3-[[pyridin-3-ylsulfonyl-[(4-sulfamoylphenyl)methyl]amino]methyl]anilino]acetic acid
CID 177380872
2-[[6-[[(1-methylpyridin-1-ium-3-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]-2-pyridinyl]amino]acetic acid
CID 51002524
2-[[6-[[(4-tert-butylphenyl)methyl-(2-chlorophenyl)sulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride
CID 155532594
CID 66921358
CID 66921358

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride (CID 70816091) is 2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is CC1(c2ccc(CN(Cc3cccc(NCC(=O)O)n3)S(=O)(=O)c3cccnc3)cc2)CC1.Cl.
What is the InChIKey of 2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
The InChIKey is YIYFPZMUTRBLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S.ClH/c1-24(11-12-24)19-9-7-18(8-10-19)16-28(33(31,32)21-5-3-13-25-14-21)17-20-4-2-6-22(27-20)26-15-23(29)30;/h2-10,13-14H,11-12,15-17H2,1H3,(H,26,27)(H,29,30);1H.
What are the key properties of 2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride?
2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride has a molecular weight of 503.02 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[[4-(1-methylcyclopropyl)phenyl]methyl-pyridin-3-ylsulfonylamino]methyl]-2-pyridinyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 70816091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).