N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide

C23H32F2N4O4S — CID 89236254

IUPACN-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NCC1CCN(S(=O)(=O)c2ccc(C(=O)NCCN3CCC(F)(F)CC3)cc2)CC1
InChIInChI=1S/C23H32F2N4O4S/c1-2-21(30)27-17-18-7-12-29(13-8-18)34(32,33)20-5-3-19(4-6-20)22(31)26-11-16-28-14-9-23(24,25)10-15-28/h2-6,18H,1,7-17H2,(H,26,31)(H,27,30)
InChIKeyRLBLMOIIVMARQR-UHFFFAOYSA-N
MW498.60 g/mol
LogP1.85
Rot. Bonds9

About N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide

N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide (PubChem CID 89236254) has the molecular formula C23H32F2N4O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide
PubChem CID89236254
Molecular FormulaC23H32F2N4O4S
Molecular Weight498.60 g/mol
Exact Mass498.21
IUPAC NameN-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NCC1CCN(S(=O)(=O)c2ccc(C(=O)NCCN3CCC(F)(F)CC3)cc2)CC1
InChIInChI=1S/C23H32F2N4O4S/c1-2-21(30)27-17-18-7-12-29(13-8-18)34(32,33)20-5-3-19(4-6-20)22(31)26-11-16-28-14-9-23(24,25)10-15-28/h2-6,18H,1,7-17H2,(H,26,31)(H,27,30)
InChIKeyRLBLMOIIVMARQR-UHFFFAOYSA-N
XLogP1.85
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide
CID 89237476
N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide
CID 89236264
N-[[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]methyl]prop-2-enamide
CID 89237097
N-(cyclopropylmethyl)-4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylbenzamide
CID 89239091
4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 89237031
N-[2-(oxan-4-yl)ethyl]-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 71454790
4-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)benzamide
CID 2666739
N-[2-(4-methoxyphenyl)ethyl]-4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237992
N-[[1-(4-pyridin-2-yloxyphenyl)sulfonylpiperidin-4-yl]methyl]prop-2-enamide
CID 89236736
N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-4-phenylbenzamide
CID 29196125
N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 20933692
4-(4-formylpiperazin-1-yl)sulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 19258233

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide (CID 89236254) is N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NCC1CCN(S(=O)(=O)c2ccc(C(=O)NCCN3CCC(F)(F)CC3)cc2)CC1.
What is the InChIKey of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide?
The InChIKey is RLBLMOIIVMARQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F2N4O4S/c1-2-21(30)27-17-18-7-12-29(13-8-18)34(32,33)20-5-3-19(4-6-20)22(31)26-11-16-28-14-9-23(24,25)10-15-28/h2-6,18H,1,7-17H2,(H,26,31)(H,27,30).
What are the key properties of N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide?
N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide has a molecular weight of 498.60 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89236254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).