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

C27H36ClN3O5S — CID 167340010

IUPACtert-butyl 4-[(1R)-1-[[2-chloro-3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1C
InChIInChI=1S/C27H36ClN3O5S/c1-17-9-7-8-10-21(17)25(32)29-22-11-12-23(24(28)18(22)2)37(34,35)30-19(3)20-13-15-31(16-14-20)26(33)36-27(4,5)6/h7-12,19-20,30H,13-16H2,1-6H3,(H,29,32)/t19-/m1/s1
InChIKeyNUUOFGDEKSWPSU-LJQANCHMSA-N
MW550.12 g/mol
LogP5.52
Rot. Bonds6

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

tert-butyl 4-[(1R)-1-[[2-chloro-3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate (PubChem CID 167340010) has the molecular formula C27H36ClN3O5S and a molecular weight of 550.12 g/mol. Its IUPAC name is tert-butyl 4-[(1R)-1-[[2-chloro-3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1R)-1-[[2-chloro-3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
PubChem CID167340010
Molecular FormulaC27H36ClN3O5S
Molecular Weight550.12 g/mol
Exact Mass549.21
IUPAC Nametert-butyl 4-[(1R)-1-[[2-chloro-3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
SMILESCc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1C
InChIInChI=1S/C27H36ClN3O5S/c1-17-9-7-8-10-21(17)25(32)29-22-11-12-23(24(28)18(22)2)37(34,35)30-19(3)20-13-15-31(16-14-20)26(33)36-27(4,5)6/h7-12,19-20,30H,13-16H2,1-6H3,(H,29,32)/t19-/m1/s1
InChIKeyNUUOFGDEKSWPSU-LJQANCHMSA-N
XLogP5.52
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.12
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(1R)-1-[[2-chloro-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-[[3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
CID 167339900
tert-butyl 4-[(1R)-1-[[4-[(2-methylbenzoyl)amino]-3-propan-2-ylphenyl]sulfonylamino]ethyl]piperidine-1-carboxylate
CID 166926312
tert-butyl 3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidine-1-carboxylate
CID 167339839
N-[2,3-dichloro-4-(1-piperidin-4-ylethylsulfamoyl)phenyl]-2-methylbenzamide
CID 167339679
N-[2-chloro-5-methyl-4-[[(1R)-1-(1-methylpiperidin-4-yl)ethyl]sulfamoyl]phenyl]-2-methylbenzamide;hydrochloride
CID 167339793
tert-butyl N-[2-[3-[1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]ethyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 167339978
tert-butyl 3,3-dimethyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656561
tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate
CID 59717999
N-[2-chloro-4-[[(1R)-1-piperidin-4-ylethyl]sulfamoyl]phenyl]-2-methylbenzamide
CID 167339748
2-methyl-N-[2-methyl-4-[1-(oxan-4-yl)ethylsulfamoyl]phenyl]benzamide
CID 166925879
tert-butyl 4-[2-[(3R,4S)-3-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 71033142
N-[4-[1-[1-[2-(dimethylamino)-2-oxoethyl]piperidin-4-yl]ethylsulfamoyl]-2-methylphenyl]-2-methylbenzamide
CID 167340016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1R)-1-[[2-chloro-3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1R)-1-[[2-chloro-3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate (CID 167340010) is tert-butyl 4-[(1R)-1-[[2-chloro-3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1R)-1-[[2-chloro-3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1R)-1-[[2-chloro-3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate is Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1C.
What is the InChIKey of tert-butyl 4-[(1R)-1-[[2-chloro-3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate?
The InChIKey is NUUOFGDEKSWPSU-LJQANCHMSA-N. The full InChI is InChI=1S/C27H36ClN3O5S/c1-17-9-7-8-10-21(17)25(32)29-22-11-12-23(24(28)18(22)2)37(34,35)30-19(3)20-13-15-31(16-14-20)26(33)36-27(4,5)6/h7-12,19-20,30H,13-16H2,1-6H3,(H,29,32)/t19-/m1/s1.
What are the key properties of tert-butyl 4-[(1R)-1-[[2-chloro-3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[(1R)-1-[[2-chloro-3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 550.12 g/mol, XLogP of 5.52, 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-[[2-chloro-3-methyl-4-[(2-methylbenzoyl)amino]phenyl]sulfonylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167340010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).