N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide

C20H22ClFN2O5S2 — CID 90589237

IUPACN-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CCC(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H22ClFN2O5S2/c21-18-14-17(6-7-19(18)22)31(28,29)23-11-8-20(25)24-12-9-16(10-13-24)30(26,27)15-4-2-1-3-5-15/h1-7,14,16,23H,8-13H2
InChIKeyUDWANAFNCHPZGF-UHFFFAOYSA-N
MW488.99 g/mol
LogP2.61
Rot. Bonds7

About N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide

N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide (PubChem CID 90589237) has the molecular formula C20H22ClFN2O5S2 and a molecular weight of 488.99 g/mol. Its IUPAC name is N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide
PubChem CID90589237
Molecular FormulaC20H22ClFN2O5S2
Molecular Weight488.99 g/mol
Exact Mass488.06
IUPAC NameN-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CCC(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C20H22ClFN2O5S2/c21-18-14-17(6-7-19(18)22)31(28,29)23-11-8-20(25)24-12-9-16(10-13-24)30(26,27)15-4-2-1-3-5-15/h1-7,14,16,23H,8-13H2
InChIKeyUDWANAFNCHPZGF-UHFFFAOYSA-N
XLogP2.61
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.99
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-fluoro-N-[3-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 90590086
3-chloro-N-[3-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 121140727
N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzenesulfonamide
CID 90589242
2,6-difluoro-N-[3-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 90589644
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one
CID 90586669
3-[(3-chloro-4-fluorophenyl)sulfonylamino]propanoic acid
CID 697756
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 26535228
3-chloro-4-fluoro-N-[2-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-2-oxoethyl]benzenesulfonamide
CID 90590085
N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]benzenesulfonamide
CID 2537450
3,4-difluoro-N-[3-oxo-3-(4-pyrrolidin-1-ylpiperidin-1-yl)propyl]benzenesulfonamide
CID 56551060
N-[3-(4-cyanopiperidin-1-yl)-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 49063928
4-chloro-N-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 78838120

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide (CID 90589237) is N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc(F)c(Cl)c1)N1CCC(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide?
The InChIKey is UDWANAFNCHPZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O5S2/c21-18-14-17(6-7-19(18)22)31(28,29)23-11-8-20(25)24-12-9-16(10-13-24)30(26,27)15-4-2-1-3-5-15/h1-7,14,16,23H,8-13H2.
What are the key properties of N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide?
N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide has a molecular weight of 488.99 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(benzenesulfonyl)piperidin-1-yl]-3-oxopropyl]-3-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 90589237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).