tert-butyl 4-[[[2-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate

C26H37N3O6S2 — CID 53361760

IUPACtert-butyl 4-[[[2-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(S(=O)(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)c2C)cc1
InChIInChI=1S/C26H37N3O6S2/c1-19-10-12-22(13-11-19)28(6)37(33,34)24-9-7-8-23(20(24)2)36(31,32)27-18-21-14-16-29(17-15-21)25(30)35-26(3,4)5/h7-13,21,27H,14-18H2,1-6H3
InChIKeyBCKQVWNNKOYDHZ-UHFFFAOYSA-N
MW551.73 g/mol
LogP4.05
Rot. Bonds7

About tert-butyl 4-[[[2-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[2-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 53361760) has the molecular formula C26H37N3O6S2 and a molecular weight of 551.73 g/mol. Its IUPAC name is tert-butyl 4-[[[2-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[2-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID53361760
Molecular FormulaC26H37N3O6S2
Molecular Weight551.73 g/mol
Exact Mass551.21
IUPAC Nametert-butyl 4-[[[2-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
SMILESCc1ccc(N(C)S(=O)(=O)c2cccc(S(=O)(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)c2C)cc1
InChIInChI=1S/C26H37N3O6S2/c1-19-10-12-22(13-11-19)28(6)37(33,34)24-9-7-8-23(20(24)2)36(31,32)27-18-21-14-16-29(17-15-21)25(30)35-26(3,4)5/h7-13,21,27H,14-18H2,1-6H3
InChIKeyBCKQVWNNKOYDHZ-UHFFFAOYSA-N
XLogP4.05
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.73
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[[2-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
CID 156860747
tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
tert-butyl 4-[[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]methyl]piperidine-1-carboxylate
CID 51131918
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-[[(2,5-dimethylpyrrol-1-yl)amino]methyl]piperidine-1-carboxylate
CID 103730296
tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71630261
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride
CID 161236595
tert-butyl 4-[N-[(4-chlorophenyl)methyl]-4-methylanilino]piperidine-1-carboxylate
CID 10024835
tert-butyl (3R)-3-[[[4-(trifluoromethyl)phenyl]sulfonylamino]methyl]pyrrolidine-1-carboxylate
CID 66559419
tert-butyl 4-[[[4-(2-ethoxycarbonylcyclopropyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 135375018
N-[(1-acetylpiperidin-4-yl)methyl]-2,4-dimethylbenzenesulfonamide
CID 110736222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[2-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate (CID 53361760) is tert-butyl 4-[[[2-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[2-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[2-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate is Cc1ccc(N(C)S(=O)(=O)c2cccc(S(=O)(=O)NCC3CCN(C(=O)OC(C)(C)C)CC3)c2C)cc1.
What is the InChIKey of tert-butyl 4-[[[2-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is BCKQVWNNKOYDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O6S2/c1-19-10-12-22(13-11-19)28(6)37(33,34)24-9-7-8-23(20(24)2)36(31,32)27-18-21-14-16-29(17-15-21)25(30)35-26(3,4)5/h7-13,21,27H,14-18H2,1-6H3.
What are the key properties of tert-butyl 4-[[[2-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[2-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 551.73 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[2-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]phenyl]sulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 53361760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).