N-[[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]methyl]propane-1-sulfonamide

C25H29ClFN3O4S — CID 11713367

IUPACN-[[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1cc(Cl)ccc1OCC(=O)N1CCC(C#N)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H29ClFN3O4S/c1-2-13-35(32,33)29-16-20-14-21(26)5-8-23(20)34-17-24(31)30-11-9-25(18-28,10-12-30)15-19-3-6-22(27)7-4-19/h3-8,14,29H,2,9-13,15-17H2,1H3
InChIKeyZFMSXKKISDSGJD-UHFFFAOYSA-N
MW522.04 g/mol
LogP4.06
Rot. Bonds10

About N-[[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]methyl]propane-1-sulfonamide

N-[[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]methyl]propane-1-sulfonamide (PubChem CID 11713367) has the molecular formula C25H29ClFN3O4S and a molecular weight of 522.04 g/mol. Its IUPAC name is N-[[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]methyl]propane-1-sulfonamide
PubChem CID11713367
Molecular FormulaC25H29ClFN3O4S
Molecular Weight522.04 g/mol
Exact Mass521.16
IUPAC NameN-[[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1cc(Cl)ccc1OCC(=O)N1CCC(C#N)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C25H29ClFN3O4S/c1-2-13-35(32,33)29-16-20-14-21(26)5-8-23(20)34-17-24(31)30-11-9-25(18-28,10-12-30)15-19-3-6-22(27)7-4-19/h3-8,14,29H,2,9-13,15-17H2,1H3
InChIKeyZFMSXKKISDSGJD-UHFFFAOYSA-N
XLogP4.06
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.04
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678117
1-[2-[4-chloro-2-(2-cyanoacetyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 11518121
1-[2-[4-chloro-2-(2-isocyanoacetyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 58678118
[5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 159011466
methyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate
CID 58678149
[2-[5-bromo-2-[2-[4-(2-cyanoethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetyl] 2-amino-2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 91049398
ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate
CID 143249143
[5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea
CID 11583426
[2-[2-[4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]urea
CID 11619284
2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 11633154
[2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium
CID 143249178
methyl 2-[5-bromo-2-[2-[4-[(5-chlorothiophen-2-yl)methyl]-4-cyanopiperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678171

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]methyl]propane-1-sulfonamide?
The IUPAC name of N-[[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]methyl]propane-1-sulfonamide (CID 11713367) is N-[[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCc1cc(Cl)ccc1OCC(=O)N1CCC(C#N)(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-[[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]methyl]propane-1-sulfonamide?
The InChIKey is ZFMSXKKISDSGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O4S/c1-2-13-35(32,33)29-16-20-14-21(26)5-8-23(20)34-17-24(31)30-11-9-25(18-28,10-12-30)15-19-3-6-22(27)7-4-19/h3-8,14,29H,2,9-13,15-17H2,1H3.
What are the key properties of N-[[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]methyl]propane-1-sulfonamide?
N-[[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]methyl]propane-1-sulfonamide has a molecular weight of 522.04 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 11713367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).