3-chloro-N-propan-2-yl-N-[3-(propylsulfonylamino)propyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide

C23H33ClN4O4S — CID 18349030

IUPAC3-chloro-N-propan-2-yl-N-[3-(propylsulfonylamino)propyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
SMILESCCCS(=O)(=O)NCCCN(C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1)C(C)C
InChIInChI=1S/C23H33ClN4O4S/c1-4-14-33(30,31)27-8-5-12-28(18(2)3)23(29)19-15-20(24)17-22(16-19)32-13-11-26-21-6-9-25-10-7-21/h6-7,9-10,15-18,27H,4-5,8,11-14H2,1-3H3,(H,25,26)
InChIKeyKTPUVWWARPPYPY-UHFFFAOYSA-N
MW497.06 g/mol
LogP3.80
Rot. Bonds14

About 3-chloro-N-propan-2-yl-N-[3-(propylsulfonylamino)propyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide

3-chloro-N-propan-2-yl-N-[3-(propylsulfonylamino)propyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide (PubChem CID 18349030) has the molecular formula C23H33ClN4O4S and a molecular weight of 497.06 g/mol. Its IUPAC name is 3-chloro-N-propan-2-yl-N-[3-(propylsulfonylamino)propyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide.

Molecular Properties

Compound Name3-chloro-N-propan-2-yl-N-[3-(propylsulfonylamino)propyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
PubChem CID18349030
Molecular FormulaC23H33ClN4O4S
Molecular Weight497.06 g/mol
Exact Mass496.19
IUPAC Name3-chloro-N-propan-2-yl-N-[3-(propylsulfonylamino)propyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
SMILESCCCS(=O)(=O)NCCCN(C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1)C(C)C
InChIInChI=1S/C23H33ClN4O4S/c1-4-14-33(30,31)27-8-5-12-28(18(2)3)23(29)19-15-20(24)17-22(16-19)32-13-11-26-21-6-9-25-10-7-21/h6-7,9-10,15-18,27H,4-5,8,11-14H2,1-3H3,(H,25,26)
InChIKeyKTPUVWWARPPYPY-UHFFFAOYSA-N
XLogP3.80
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.06
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(trifluoromethylsulfonylamino)propyl]benzamide
CID 18349067
N-(3-amino-3-oxopropyl)-3-chloro-N-heptan-4-yl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18348863
3-chloro-N-ethyl-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 18349210
N-[2-(tert-butylsulfamoyl)ethyl]-3-chloro-N-phenyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18349125
4-[2-[[3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzoyl]-(2-methylpropyl)amino]ethyl]benzoic acid
CID 18348880
3-chloro-N-propan-2-yl-N-propyl-5-[1-(pyridin-4-ylamino)propoxy]benzamide
CID 18756389
N-(6-amino-6-oxohexyl)-3-chloro-N-(2-methylpropyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18349019
N-(3-amino-3-oxopropyl)-3-chloro-N-cyclopentyl-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 18349094
N-tert-butyl-N-[3-(tert-butylamino)-3-oxopropyl]-3-chloro-5-[2-(pyridin-4-ylamino)ethoxy]benzamide;2,2,2-trifluoroacetic acid
CID 18349014
3-chloro-N-[6-(2,2-dimethylpropylamino)-6-oxohexyl]-N-propan-2-yl-5-[2-(pyridin-2-ylamino)ethoxy]benzamide
CID 54495507
3-chloro-N-(4-fluorophenyl)-5-[2-(pyridin-4-ylamino)ethoxy]-N-[3-(1H-1,2,4-triazol-5-yl)propyl]benzamide
CID 54410925
3-chloro-N-(cyclohexylmethyl)-5-[2-(pyridin-4-ylamino)ethoxy]benzamide
CID 70213710

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-propan-2-yl-N-[3-(propylsulfonylamino)propyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide?
The IUPAC name of 3-chloro-N-propan-2-yl-N-[3-(propylsulfonylamino)propyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide (CID 18349030) is 3-chloro-N-propan-2-yl-N-[3-(propylsulfonylamino)propyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide.
What is the SMILES notation for 3-chloro-N-propan-2-yl-N-[3-(propylsulfonylamino)propyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide?
The canonical SMILES for 3-chloro-N-propan-2-yl-N-[3-(propylsulfonylamino)propyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide is CCCS(=O)(=O)NCCCN(C(=O)c1cc(Cl)cc(OCCNc2ccncc2)c1)C(C)C.
What is the InChIKey of 3-chloro-N-propan-2-yl-N-[3-(propylsulfonylamino)propyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide?
The InChIKey is KTPUVWWARPPYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN4O4S/c1-4-14-33(30,31)27-8-5-12-28(18(2)3)23(29)19-15-20(24)17-22(16-19)32-13-11-26-21-6-9-25-10-7-21/h6-7,9-10,15-18,27H,4-5,8,11-14H2,1-3H3,(H,25,26).
What are the key properties of 3-chloro-N-propan-2-yl-N-[3-(propylsulfonylamino)propyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide?
3-chloro-N-propan-2-yl-N-[3-(propylsulfonylamino)propyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide has a molecular weight of 497.06 g/mol, XLogP of 3.80, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-propan-2-yl-N-[3-(propylsulfonylamino)propyl]-5-[2-(pyridin-4-ylamino)ethoxy]benzamide is sourced from PubChem (CID 18349030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).