tert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate

C27H37N3O5S — CID 167339900

IUPACtert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
SMILESCc1cc(S(=O)(=O)N[C@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)ccc1NC(=O)c1ccccc1C
InChIInChI=1S/C27H37N3O5S/c1-18-9-7-8-10-23(18)25(31)28-24-12-11-22(17-19(24)2)36(33,34)29-20(3)21-13-15-30(16-14-21)26(32)35-27(4,5)6/h7-12,17,20-21,29H,13-16H2,1-6H3,(H,28,31)/t20-/m1/s1
InChIKeyQQIPYKJLXSERBK-HXUWFJFHSA-N
MW515.68 g/mol
LogP4.87
Rot. Bonds6

About tert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate (PubChem CID 167339900) has the molecular formula C27H37N3O5S and a molecular weight of 515.68 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
PubChem CID167339900
Molecular FormulaC27H37N3O5S
Molecular Weight515.68 g/mol
Exact Mass515.25
IUPAC Nametert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
SMILESCc1cc(S(=O)(=O)N[C@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)ccc1NC(=O)c1ccccc1C
InChIInChI=1S/C27H37N3O5S/c1-18-9-7-8-10-23(18)25(31)28-24-12-11-22(17-19(24)2)36(33,34)29-20(3)21-13-15-30(16-14-21)26(32)35-27(4,5)6/h7-12,17,20-21,29H,13-16H2,1-6H3,(H,28,31)/t20-/m1/s1
InChIKeyQQIPYKJLXSERBK-HXUWFJFHSA-N
XLogP4.87
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.68
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
CID 166926312
tert-butyl 4-[(1R)-1-[[2-chloro-3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
CID 167340010
2-methyl-N-[2-methyl-4-[[(1R)-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]sulfamoyl]phenyl]benzamide
CID 167339875
2-methyl-N-[2-methyl-4-[1-(oxan-4-yl)ethylsulfamoyl]phenyl]benzamide
CID 166925879
N-[4-[[(1R)-1-(1,1-dimethylpiperidin-1-ium-4-yl)ethyl]sulfamoyl]-2-methylphenyl]-2-methylbenzamide
CID 167339725
N-[4-[1-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]ethylsulfamoyl]-2-methylphenyl]-2-methylbenzamide
CID 167340016
tert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate
CID 167339839
N-[2-chloro-4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]phenyl]-2-methylbenzamide
CID 167339748
2-methyl-N-[4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]-2-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 167339972
2-fluoro-6-methyl-N-[2-methyl-4-[1-(1-methylpiperidin-4-yl)ethylsulfamoyl]phenyl]benzamide
CID 175418860
tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate
CID 59717999
methyl 2-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]-2-piperidin-4-ylacetate
CID 166925882

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate (CID 167339900) is tert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate is Cc1cc(S(=O)(=O)N[C@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)ccc1NC(=O)c1ccccc1C.
What is the InChIKey of tert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate?
The InChIKey is QQIPYKJLXSERBK-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H37N3O5S/c1-18-9-7-8-10-23(18)25(31)28-24-12-11-22(17-19(24)2)36(33,34)29-20(3)21-13-15-30(16-14-21)26(32)35-27(4,5)6/h7-12,17,20-21,29H,13-16H2,1-6H3,(H,28,31)/t20-/m1/s1.
What are the key properties of tert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 515.68 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1R)-1-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167339900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).