tert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate

C26H32ClFN2O5S — CID 167684332

IUPACtert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)CNS(=O)(=O)CC3CCCN(C(=O)OC(C)(C)C)C3)c2)c1
InChIInChI=1S/C26H32ClFN2O5S/c1-17-7-5-9-19(11-17)20-12-21(24(28)22(27)13-20)23(31)14-29-36(33,34)16-18-8-6-10-30(15-18)25(32)35-26(2,3)4/h5,7,9,11-13,18,29H,6,8,10,14-16H2,1-4H3
InChIKeyNOKJFCSKNUXYMR-UHFFFAOYSA-N
MW539.07 g/mol
LogP5.20
Rot. Bonds7

About tert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate

tert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate (PubChem CID 167684332) has the molecular formula C26H32ClFN2O5S and a molecular weight of 539.07 g/mol. Its IUPAC name is tert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate
PubChem CID167684332
Molecular FormulaC26H32ClFN2O5S
Molecular Weight539.07 g/mol
Exact Mass538.17
IUPAC Nametert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)CNS(=O)(=O)CC3CCCN(C(=O)OC(C)(C)C)C3)c2)c1
InChIInChI=1S/C26H32ClFN2O5S/c1-17-7-5-9-19(11-17)20-12-21(24(28)22(27)13-20)23(31)14-29-36(33,34)16-18-8-6-10-30(15-18)25(32)35-26(2,3)4/h5,7,9,11-13,18,29H,6,8,10,14-16H2,1-4H3
InChIKeyNOKJFCSKNUXYMR-UHFFFAOYSA-N
XLogP5.20
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.07
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[1-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoyl]ethyl]piperidine-1-carboxylate
CID 167622587
tert-butyl 4-[[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate;2-chloro-N-[2-(6-fluoro-2-methyl-3-phenylphenyl)-2-oxoethyl]benzenesulfonamide;1-cyclohexyl-N-[2-(2-fluoro-3-methyl-5-phenylphenyl)-2-oxoethyl]methanesulfonamide;N-[2-[2-fluoro-3-(3-methylphenyl)phenyl]-2-oxoethyl]benzenesulfonamide;N-[2-(6-fluoro-2-methyl-3-phenylphenyl)-2-oxoethyl]ethanesulfonamide;N-[2-(2-fluoro-3-phenylphenyl)-2-oxoethyl]-3-methylbenzenesulfonamide
CID 167537589
tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97172360
tert-butyl 3-[(2,4-dichlorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 71302626
tert-butyl (3R)-3-[(4-fluorophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 159445241
tert-butyl 3-[(2-chloro-6-methylanilino)methyl]piperidine-1-carboxylate
CID 103759250
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 166001439
tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103759145
tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate
CID 107364244
tert-butyl N-[3-[4-[[[2-fluoro-3-methyl-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]piperidin-1-yl]-3-oxopropyl]-N-methylcarbamate
CID 163697266
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
CID 113256271

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate (CID 167684332) is tert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate is Cc1cccc(-c2cc(Cl)c(F)c(C(=O)CNS(=O)(=O)CC3CCCN(C(=O)OC(C)(C)C)C3)c2)c1.
What is the InChIKey of tert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate?
The InChIKey is NOKJFCSKNUXYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClFN2O5S/c1-17-7-5-9-19(11-17)20-12-21(24(28)22(27)13-20)23(31)14-29-36(33,34)16-18-8-6-10-30(15-18)25(32)35-26(2,3)4/h5,7,9,11-13,18,29H,6,8,10,14-16H2,1-4H3.
What are the key properties of tert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate?
tert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate has a molecular weight of 539.07 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-[3-chloro-2-fluoro-5-(3-methylphenyl)phenyl]-2-oxoethyl]sulfamoylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167684332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).