4-fluoro-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide

C21H30FN3O3S — CID 56568816

IUPAC4-fluoro-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)=CCN1CCC(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C21H30FN3O3S/c1-16(2)7-12-24-13-8-18(9-14-24)23-21(26)17-5-6-19(22)20(15-17)29(27,28)25-10-3-4-11-25/h5-7,15,18H,3-4,8-14H2,1-2H3,(H,23,26)
InChIKeyOWTFXSSMDZYAGU-UHFFFAOYSA-N
MW423.55 g/mol
LogP2.77
Rot. Bonds6

About 4-fluoro-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide

4-fluoro-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 56568816) has the molecular formula C21H30FN3O3S and a molecular weight of 423.55 g/mol. Its IUPAC name is 4-fluoro-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID56568816
Molecular FormulaC21H30FN3O3S
Molecular Weight423.55 g/mol
Exact Mass423.20
IUPAC Name4-fluoro-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCC(C)=CCN1CCC(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C21H30FN3O3S/c1-16(2)7-12-24-13-8-18(9-14-24)23-21(26)17-5-6-19(22)20(15-17)29(27,28)25-10-3-4-11-25/h5-7,15,18H,3-4,8-14H2,1-2H3,(H,23,26)
InChIKeyOWTFXSSMDZYAGU-UHFFFAOYSA-N
XLogP2.77
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-4-fluoro-3-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 27241165
tert-butyl 4-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]piperidine-1-carboxylate
CID 55984768
4-chloro-3-piperidin-1-ylsulfonyl-N-(1-propylpiperidin-4-yl)benzamide
CID 9264502
N-[2-(cyclopropylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37029500
3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide
CID 9003730
N-cyclohexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068516
4-piperidin-1-yl-3-piperidin-1-ylsulfonyl-N-(1-propylpiperidin-4-yl)benzamide
CID 55463254
N-(1-ethylpiperidin-4-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9091107
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]benzamide
CID 56568108
3-(azepan-1-ylsulfonyl)-4-chloro-N-cyclohexylbenzamide
CID 1216844
4-chloro-N-cyclohexyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068470
4-fluoro-N-pentan-2-yl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 42955661

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-fluoro-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 56568816) is 4-fluoro-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-fluoro-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-fluoro-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide is CC(C)=CCN1CCC(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCCC3)c2)CC1.
What is the InChIKey of 4-fluoro-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is OWTFXSSMDZYAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O3S/c1-16(2)7-12-24-13-8-18(9-14-24)23-21(26)17-5-6-19(22)20(15-17)29(27,28)25-10-3-4-11-25/h5-7,15,18H,3-4,8-14H2,1-2H3,(H,23,26).
What are the key properties of 4-fluoro-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide?
4-fluoro-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 423.55 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 56568816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).