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

C24H27N3O5S — CID 11202207

IUPAC3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cccc(OCCCCNc2ccccn2)c1)c1ccccc1
InChIInChI=1S/C24H27N3O5S/c28-24(29)18-22(19-9-2-1-3-10-19)27-33(30,31)21-12-8-11-20(17-21)32-16-7-6-15-26-23-13-4-5-14-25-23/h1-5,8-14,17,22,27H,6-7,15-16,18H2,(H,25,26)(H,28,29)
InChIKeyATSOANARHNGMHI-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.85
Rot. Bonds13

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

3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid (PubChem CID 11202207) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
PubChem CID11202207
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
SMILESO=C(O)CC(NS(=O)(=O)c1cccc(OCCCCNc2ccccn2)c1)c1ccccc1
InChIInChI=1S/C24H27N3O5S/c28-24(29)18-22(19-9-2-1-3-10-19)27-33(30,31)21-12-8-11-20(17-21)32-16-7-6-15-26-23-13-4-5-14-25-23/h1-5,8-14,17,22,27H,6-7,15-16,18H2,(H,25,26)(H,28,29)
InChIKeyATSOANARHNGMHI-UHFFFAOYSA-N
XLogP3.85
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.85
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-pyridin-3-yl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
CID 11476937
2,2-difluoro-3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid
CID 11489005
3-(4-fluorophenyl)-4-[4-[4-(pyridin-2-ylamino)butoxy]phenyl]butanoic acid
CID 139943222
3-[[2-methoxy-5-[3-[(pyridin-2-ylamino)methyl]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092801
methane;(3S)-3-phenyl-3-[6-[3-(pyridin-2-ylamino)propoxy]-1H-indol-3-yl]propanoic acid
CID 158690897
N-(2-hydroxy-1-phenylethyl)-3-methoxybenzenesulfonamide
CID 81265322
N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxybenzenesulfonamide
CID 107863541
3-naphthalen-2-yl-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
CID 142045132
3-(benzenesulfonamido)-3-(4-ethoxyphenyl)propanoic acid
CID 3674305
N-[4-(3-tributylstannylphenoxy)butyl]pyridin-2-amine
CID 22602741
(3S)-3-amino-4-[4-[3-(pyridin-2-ylamino)propoxy]phenyl]butanoic acid
CID 122522413
5-(pyridin-2-ylamino)pentanoic acid
CID 18518151

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid (CID 11202207) is 3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid is O=C(O)CC(NS(=O)(=O)c1cccc(OCCCCNc2ccccn2)c1)c1ccccc1.
What is the InChIKey of 3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid?
The InChIKey is ATSOANARHNGMHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c28-24(29)18-22(19-9-2-1-3-10-19)27-33(30,31)21-12-8-11-20(17-21)32-16-7-6-15-26-23-13-4-5-14-25-23/h1-5,8-14,17,22,27H,6-7,15-16,18H2,(H,25,26)(H,28,29).
What are the key properties of 3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid?
3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid has a molecular weight of 469.56 g/mol, XLogP of 3.85, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 11202207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).