2-[butyl(furan-2-ylmethyl)amino]-N-propyl-5-(quinolin-8-ylsulfonylamino)benzamide

C28H32N4O4S — CID 3459044

IUPAC2-[butyl(furan-2-ylmethyl)amino]-N-propyl-5-(quinolin-8-ylsulfonylamino)benzamide
SMILESCCCCN(Cc1ccco1)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1C(=O)NCCC
InChIInChI=1S/C28H32N4O4S/c1-3-5-17-32(20-23-11-8-18-36-23)25-14-13-22(19-24(25)28(33)30-15-4-2)31-37(34,35)26-12-6-9-21-10-7-16-29-27(21)26/h6-14,16,18-19,31H,3-5,15,17,20H2,1-2H3,(H,30,33)
InChIKeyUCZVCLAGMODVNP-UHFFFAOYSA-N
MW520.66 g/mol
LogP5.58
Rot. Bonds12

About 2-[butyl(furan-2-ylmethyl)amino]-N-propyl-5-(quinolin-8-ylsulfonylamino)benzamide

2-[butyl(furan-2-ylmethyl)amino]-N-propyl-5-(quinolin-8-ylsulfonylamino)benzamide (PubChem CID 3459044) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is 2-[butyl(furan-2-ylmethyl)amino]-N-propyl-5-(quinolin-8-ylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-[butyl(furan-2-ylmethyl)amino]-N-propyl-5-(quinolin-8-ylsulfonylamino)benzamide
PubChem CID3459044
Molecular FormulaC28H32N4O4S
Molecular Weight520.66 g/mol
Exact Mass520.21
IUPAC Name2-[butyl(furan-2-ylmethyl)amino]-N-propyl-5-(quinolin-8-ylsulfonylamino)benzamide
SMILESCCCCN(Cc1ccco1)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1C(=O)NCCC
InChIInChI=1S/C28H32N4O4S/c1-3-5-17-32(20-23-11-8-18-36-23)25-14-13-22(19-24(25)28(33)30-15-4-2)31-37(34,35)26-12-6-9-21-10-7-16-29-27(21)26/h6-14,16,18-19,31H,3-5,15,17,20H2,1-2H3,(H,30,33)
InChIKeyUCZVCLAGMODVNP-UHFFFAOYSA-N
XLogP5.58
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.66
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[butyl(furan-2-ylmethyl)amino]-5-[(2,2-dichloroacetyl)amino]-N-propylbenzamide
CID 4316600
2-[butyl(furan-2-ylmethyl)amino]-5-(dimethylcarbamoylamino)-N-propylbenzamide
CID 5028922
2-[butyl(furan-2-ylmethyl)amino]-5-(octanoylamino)-N-propylbenzamide
CID 42665499
2-[butyl(furan-2-ylmethyl)amino]-5-[(3-chlorophenyl)carbamoylamino]-N-propylbenzamide
CID 4244122
2-[butyl(furan-2-ylmethyl)amino]-5-[(2-fluorobenzoyl)amino]-N-propylbenzamide
CID 3296802
2-[butyl(furan-2-ylmethyl)amino]-5-(cyclohexylcarbamoylamino)-N-propylbenzamide
CID 42781999
2-[butyl(furan-2-ylmethyl)amino]-5-[(2-chloro-2-phenylacetyl)amino]-N-propylbenzamide
CID 5026708
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
CID 4692897
N-[4-(quinolin-8-ylsulfonylamino)phenyl]acetamide
CID 2443922
N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-yl-5-(quinolin-8-ylsulfonylamino)benzamide
CID 42751769
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-fluorobenzamide
CID 4638411
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]pentanamide
CID 7212901

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(furan-2-ylmethyl)amino]-N-propyl-5-(quinolin-8-ylsulfonylamino)benzamide?
The IUPAC name of 2-[butyl(furan-2-ylmethyl)amino]-N-propyl-5-(quinolin-8-ylsulfonylamino)benzamide (CID 3459044) is 2-[butyl(furan-2-ylmethyl)amino]-N-propyl-5-(quinolin-8-ylsulfonylamino)benzamide.
What is the SMILES notation for 2-[butyl(furan-2-ylmethyl)amino]-N-propyl-5-(quinolin-8-ylsulfonylamino)benzamide?
The canonical SMILES for 2-[butyl(furan-2-ylmethyl)amino]-N-propyl-5-(quinolin-8-ylsulfonylamino)benzamide is CCCCN(Cc1ccco1)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1C(=O)NCCC.
What is the InChIKey of 2-[butyl(furan-2-ylmethyl)amino]-N-propyl-5-(quinolin-8-ylsulfonylamino)benzamide?
The InChIKey is UCZVCLAGMODVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-3-5-17-32(20-23-11-8-18-36-23)25-14-13-22(19-24(25)28(33)30-15-4-2)31-37(34,35)26-12-6-9-21-10-7-16-29-27(21)26/h6-14,16,18-19,31H,3-5,15,17,20H2,1-2H3,(H,30,33).
What are the key properties of 2-[butyl(furan-2-ylmethyl)amino]-N-propyl-5-(quinolin-8-ylsulfonylamino)benzamide?
2-[butyl(furan-2-ylmethyl)amino]-N-propyl-5-(quinolin-8-ylsulfonylamino)benzamide has a molecular weight of 520.66 g/mol, XLogP of 5.58, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(furan-2-ylmethyl)amino]-N-propyl-5-(quinolin-8-ylsulfonylamino)benzamide is sourced from PubChem (CID 3459044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).