N-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]-4-oxobutyl]furan-2-carboxamide

C21H27N3O5S — CID 29443018

IUPACN-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]-4-oxobutyl]furan-2-carboxamide
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCCNC(=O)c3ccco3)cc2)C1
InChIInChI=1S/C21H27N3O5S/c1-16-5-3-13-24(15-16)30(27,28)18-10-8-17(9-11-18)23-20(25)7-2-12-22-21(26)19-6-4-14-29-19/h4,6,8-11,14,16H,2-3,5,7,12-13,15H2,1H3,(H,22,26)(H,23,25)/t16-/m0/s1
InChIKeyOTEUAOGLTSPCTK-INIZCTEOSA-N
MW433.53 g/mol
LogP2.85
Rot. Bonds8

About N-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]-4-oxobutyl]furan-2-carboxamide

N-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]-4-oxobutyl]furan-2-carboxamide (PubChem CID 29443018) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]-4-oxobutyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]-4-oxobutyl]furan-2-carboxamide
PubChem CID29443018
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]-4-oxobutyl]furan-2-carboxamide
SMILESC[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCCNC(=O)c3ccco3)cc2)C1
InChIInChI=1S/C21H27N3O5S/c1-16-5-3-13-24(15-16)30(27,28)18-10-8-17(9-11-18)23-20(25)7-2-12-22-21(26)19-6-4-14-29-19/h4,6,8-11,14,16H,2-3,5,7,12-13,15H2,1H3,(H,22,26)(H,23,25)/t16-/m0/s1
InChIKeyOTEUAOGLTSPCTK-INIZCTEOSA-N
XLogP2.85
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.85
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-[4-[4-(4-methylpiperidin-1-yl)anilino]-4-oxobutyl]furan-2-carboxamide
CID 55389157
N-[2-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylanilino]-2-oxoethyl]furan-2-carboxamide
CID 8009009
1-(furan-2-carbonyl)-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]piperidine-4-carboxamide
CID 40964085
2-[(3R)-3-methylpiperidin-1-ium-1-yl]-N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 7116551
2-(4-methylphenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 17312033
N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743584
N-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 743581
3-(1,3-dioxoisoindol-2-yl)-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]propanamide
CID 40786037
3-[4-(dimethylamino)phenyl]-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]propanamide
CID 24555453
N-[2-[[4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzoyl]amino]ethyl]furan-2-carboxamide
CID 55549044
2-(4-fluorophenyl)-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 17311952
N-[1-(furan-2-carbonyl)piperidin-4-yl]-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42015638

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]-4-oxobutyl]furan-2-carboxamide?
The IUPAC name of N-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]-4-oxobutyl]furan-2-carboxamide (CID 29443018) is N-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]-4-oxobutyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]-4-oxobutyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]-4-oxobutyl]furan-2-carboxamide is C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)CCCNC(=O)c3ccco3)cc2)C1.
What is the InChIKey of N-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]-4-oxobutyl]furan-2-carboxamide?
The InChIKey is OTEUAOGLTSPCTK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-16-5-3-13-24(15-16)30(27,28)18-10-8-17(9-11-18)23-20(25)7-2-12-22-21(26)19-6-4-14-29-19/h4,6,8-11,14,16H,2-3,5,7,12-13,15H2,1H3,(H,22,26)(H,23,25)/t16-/m0/s1.
What are the key properties of N-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]-4-oxobutyl]furan-2-carboxamide?
N-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]-4-oxobutyl]furan-2-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylanilino]-4-oxobutyl]furan-2-carboxamide is sourced from PubChem (CID 29443018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).