tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate

C25H34N4O6S — CID 126545778

IUPACtert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1ccc(CN(c2cccc(C)c2)S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)nc1
InChIInChI=1S/C25H34N4O6S/c1-18-8-7-9-22(14-18)29(17-21-11-10-20(15-26-21)23(30)34-6)36(32,33)27-12-13-28(19(2)16-27)24(31)35-25(3,4)5/h7-11,14-15,19H,12-13,16-17H2,1-6H3/t19-/m1/s1
InChIKeyDBKFFTQNQUMCCG-LJQANCHMSA-N
MW518.64 g/mol
LogP3.37
Rot. Bonds6

About tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate (PubChem CID 126545778) has the molecular formula C25H34N4O6S and a molecular weight of 518.64 g/mol. Its IUPAC name is tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate
PubChem CID126545778
Molecular FormulaC25H34N4O6S
Molecular Weight518.64 g/mol
Exact Mass518.22
IUPAC Nametert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1ccc(CN(c2cccc(C)c2)S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)nc1
InChIInChI=1S/C25H34N4O6S/c1-18-8-7-9-22(14-18)29(17-21-11-10-20(15-26-21)23(30)34-6)36(32,33)27-12-13-28(19(2)16-27)24(31)35-25(3,4)5/h7-11,14-15,19H,12-13,16-17H2,1-6H3/t19-/m1/s1
InChIKeyDBKFFTQNQUMCCG-LJQANCHMSA-N
XLogP3.37
TPSA109.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

(3R)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3,4-dimethyl-N-(3-methylphenyl)piperazine-1-sulfonamide;methyl 6-[(N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
CID 157321515
(3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
CID 126508745
N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
CID 126508121
methyl 6-[(N-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126545796
methyl 6-[(N-cyclohexylsulfonyl-3-methylanilino)methyl]pyridine-3-carboxylate
CID 158475831
tert-butyl 4-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl-(3-methylphenyl)sulfamoyl]piperidine-1-carboxylate
CID 126506125
(3S)-N-[[5-(2-aminoacetyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
CID 157393158
ethane;methyl 6-[(3-cyclopropyl-N-ethylsulfonyl-4-methylanilino)methyl]pyridine-3-carboxylate
CID 145238586
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
tert-butyl 4-[(3-fluorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[3-fluoro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
CID 159297103
tert-butyl 4-[(3-chlorophenyl)-[(5-methoxycarbonyl-2-pyridinyl)methyl]carbamoyl]piperazine-1-carboxylate;methyl 6-[[3-chloro-N-(piperazine-1-carbonyl)anilino]methyl]pyridine-3-carboxylate;hydrochloride
CID 160875292
tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169422602

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate (CID 126545778) is tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate is COC(=O)c1ccc(CN(c2cccc(C)c2)S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)nc1.
What is the InChIKey of tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is DBKFFTQNQUMCCG-LJQANCHMSA-N. The full InChI is InChI=1S/C25H34N4O6S/c1-18-8-7-9-22(14-18)29(17-21-11-10-20(15-26-21)23(30)34-6)36(32,33)27-12-13-28(19(2)16-27)24(31)35-25(3,4)5/h7-11,14-15,19H,12-13,16-17H2,1-6H3/t19-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 518.64 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[(5-methoxycarbonyl-2-pyridinyl)methyl-(3-methylphenyl)sulfamoyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 126545778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).