2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid

C24H25F2N3O5S — CID 11489005

IUPAC2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)C(F)(F)C(NS(=O)(=O)c1cccc(OCCCCNc2ccccn2)c1)c1ccccc1
InChIInChI=1S/C24H25F2N3O5S/c25-24(26,23(30)31)22(18-9-2-1-3-10-18)29-35(32,33)20-12-8-11-19(17-20)34-16-7-6-15-28-21-13-4-5-14-27-21/h1-5,8-14,17,22,29H,6-7,15-16H2,(H,27,28)(H,30,31)
InChIKeyMUXMURWZBXZFJQ-UHFFFAOYSA-N
MW505.54 g/mol
LogP4.09
Rot. Bonds13

About 2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid

2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid (PubChem CID 11489005) has the molecular formula C24H25F2N3O5S and a molecular weight of 505.54 g/mol. Its IUPAC name is 2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
PubChem CID11489005
Molecular FormulaC24H25F2N3O5S
Molecular Weight505.54 g/mol
Exact Mass505.15
IUPAC Name2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)C(F)(F)C(NS(=O)(=O)c1cccc(OCCCCNc2ccccn2)c1)c1ccccc1
InChIInChI=1S/C24H25F2N3O5S/c25-24(26,23(30)31)22(18-9-2-1-3-10-18)29-35(32,33)20-12-8-11-19(17-20)34-16-7-6-15-28-21-13-4-5-14-27-21/h1-5,8-14,17,22,29H,6-7,15-16H2,(H,27,28)(H,30,31)
InChIKeyMUXMURWZBXZFJQ-UHFFFAOYSA-N
XLogP4.09
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
CID 11202207
3-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
CID 11476937
[2-[2-[[3-[3-(pyridin-2-ylamino)propoxy]phenyl]methyl]phenyl]acetyl] 2,2,2-trifluoroacetate
CID 87797398
3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid
CID 139943222
N-[4-(3-tributylstannylphenoxy)butyl]pyridin-2-amine
CID 22602741
3-(pyridin-2-ylamino)propyl 2-(benzenesulfonamido)-3-(1,2-oxazole-5-carbonylamino)propanoate
CID 67649728
3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
CID 142045132
5-(pyridin-2-ylamino)pentanoic acid
CID 18518151
N,N'-dipyridin-2-ylnonane-1,9-diamine
CID 86213861
methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid
CID 158690897
3-amino-2-methyl-3-phenyl-N-[4-(pyridin-2-ylamino)butyl]propanamide;dihydrochloride
CID 119874678
2-methyl-1-(3-phenoxypropyl)-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111417975

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid (CID 11489005) is 2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid is O=C(O)C(F)(F)C(NS(=O)(=O)c1cccc(OCCCCNc2ccccn2)c1)c1ccccc1.
What is the InChIKey of 2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid?
The InChIKey is MUXMURWZBXZFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O5S/c25-24(26,23(30)31)22(18-9-2-1-3-10-18)29-35(32,33)20-12-8-11-19(17-20)34-16-7-6-15-28-21-13-4-5-14-27-21/h1-5,8-14,17,22,29H,6-7,15-16H2,(H,27,28)(H,30,31).
What are the key properties of 2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid?
2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid has a molecular weight of 505.54 g/mol, XLogP of 4.09, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 11489005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).