N-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide

C23H26F2N2O5S — CID 55845210

IUPACN-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C23H26F2N2O5S/c1-2-32-18-4-6-19(7-5-18)33(30,31)26-12-9-22(28)27-13-10-16(11-14-27)23(29)20-15-17(24)3-8-21(20)25/h3-8,15-16,26H,2,9-14H2,1H3
InChIKeyGBWPBHIMFYUDEZ-UHFFFAOYSA-N
MW480.53 g/mol
LogP3.15
Rot. Bonds9

About N-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide

N-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide (PubChem CID 55845210) has the molecular formula C23H26F2N2O5S and a molecular weight of 480.53 g/mol. Its IUPAC name is N-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide
PubChem CID55845210
Molecular FormulaC23H26F2N2O5S
Molecular Weight480.53 g/mol
Exact Mass480.15
IUPAC NameN-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)cc1
InChIInChI=1S/C23H26F2N2O5S/c1-2-32-18-4-6-19(7-5-18)33(30,31)26-12-9-22(28)27-13-10-16(11-14-27)23(29)20-15-17(24)3-8-21(20)25/h3-8,15-16,26H,2,9-14H2,1H3
InChIKeyGBWPBHIMFYUDEZ-UHFFFAOYSA-N
XLogP3.15
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(E)-3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxoprop-1-enyl]-N-ethylbenzenesulfonamide
CID 55963625
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride
CID 119412585
4-ethoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 3331081
4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 9115821
4-[2-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 56511454
N-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-3-oxopropyl]-4-fluorobenzenesulfonamide
CID 55849652
4-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 5083215
2-[1-[3-[(4-fluorophenyl)sulfonylamino]propanoyl]piperidin-4-yl]acetic acid
CID 119178388
3,4-difluoro-N-[3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]benzenesulfonamide
CID 56551060
N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride
CID 119633825
N-pentyl-1-[3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxamide
CID 55838634
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 46619039

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide (CID 55845210) is N-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCC(C(=O)c3cc(F)ccc3F)CC2)cc1.
What is the InChIKey of N-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide?
The InChIKey is GBWPBHIMFYUDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O5S/c1-2-32-18-4-6-19(7-5-18)33(30,31)26-12-9-22(28)27-13-10-16(11-14-27)23(29)20-15-17(24)3-8-21(20)25/h3-8,15-16,26H,2,9-14H2,1H3.
What are the key properties of N-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide?
N-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide has a molecular weight of 480.53 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 55845210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).