N-[2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]ethyl]furan-2-carboxamide

C21H27N3O5S — CID 55549044

IUPACN-[2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]ethyl]furan-2-carboxamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCCNC(=O)c3ccco3)cc2)C1
InChIInChI=1S/C21H27N3O5S/c1-15-12-16(2)14-24(13-15)30(27,28)18-7-5-17(6-8-18)20(25)22-9-10-23-21(26)19-4-3-11-29-19/h3-8,11,15-16H,9-10,12-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyXJURTXNNDLAHOE-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.11
Rot. Bonds7

About N-[2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]ethyl]furan-2-carboxamide

N-[2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]ethyl]furan-2-carboxamide (PubChem CID 55549044) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]ethyl]furan-2-carboxamide
PubChem CID55549044
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-[2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]ethyl]furan-2-carboxamide
SMILESCC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCCNC(=O)c3ccco3)cc2)C1
InChIInChI=1S/C21H27N3O5S/c1-15-12-16(2)14-24(13-15)30(27,28)18-7-5-17(6-8-18)20(25)22-9-10-23-21(26)19-4-3-11-29-19/h3-8,11,15-16H,9-10,12-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyXJURTXNNDLAHOE-UHFFFAOYSA-N
XLogP2.11
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl]furan-2-carboxamide
CID 8009009
N-butyl-4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 9414256
N-(3-aminobutyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 119499240
N-[3-oxo-3-[2-(4-pyrrolidin-1-ylsulfonylbenzoyl)hydrazinyl]propyl]furan-2-carboxamide
CID 27685933
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
CID 7925561
methyl 6-[[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate
CID 9221041
methyl 6-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]hexanoate
CID 9221043
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]benzamide
CID 55811580
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-phenylmethoxybenzamide
CID 9227332
N-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]-4-oxobutyl]furan-2-carboxamide
CID 29443018
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-phenylbenzamide
CID 4246673
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[3-(hydroxymethyl)phenyl]benzamide
CID 9300374

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]ethyl]furan-2-carboxamide (CID 55549044) is N-[2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]ethyl]furan-2-carboxamide is CC1CC(C)CN(S(=O)(=O)c2ccc(C(=O)NCCNC(=O)c3ccco3)cc2)C1.
What is the InChIKey of N-[2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]ethyl]furan-2-carboxamide?
The InChIKey is XJURTXNNDLAHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-15-12-16(2)14-24(13-15)30(27,28)18-7-5-17(6-8-18)20(25)22-9-10-23-21(26)19-4-3-11-29-19/h3-8,11,15-16H,9-10,12-14H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of N-[2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]ethyl]furan-2-carboxamide?
N-[2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]ethyl]furan-2-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 55549044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).