tert-butyl 4-[4-amino-6-(3-methoxy-2-methyl-3-oxopropyl)-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperidine-1-carboxylate

C30H40N4O6S — CID 152694121

IUPACtert-butyl 4-[4-amino-6-(3-methoxy-2-methyl-3-oxopropyl)-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperidine-1-carboxylate
SMILESCOC(=O)C(C)Cc1cc2c(nc(C)n2S(=O)(=O)c2ccc(C)cc2)c(N)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H40N4O6S/c1-18-8-10-23(11-9-18)41(37,38)34-20(3)32-27-24(34)17-22(16-19(2)28(35)39-7)25(26(27)31)21-12-14-33(15-13-21)29(36)40-30(4,5)6/h8-11,17,19,21H,12-16,31H2,1-7H3
InChIKeyZQEJTAAWOGUOBP-UHFFFAOYSA-N
MW584.74 g/mol
LogP4.94
Rot. Bonds6

About tert-butyl 4-[4-amino-6-(3-methoxy-2-methyl-3-oxopropyl)-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-amino-6-(3-methoxy-2-methyl-3-oxopropyl)-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperidine-1-carboxylate (PubChem CID 152694121) has the molecular formula C30H40N4O6S and a molecular weight of 584.74 g/mol. Its IUPAC name is tert-butyl 4-[4-amino-6-(3-methoxy-2-methyl-3-oxopropyl)-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-amino-6-(3-methoxy-2-methyl-3-oxopropyl)-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperidine-1-carboxylate
PubChem CID152694121
Molecular FormulaC30H40N4O6S
Molecular Weight584.74 g/mol
Exact Mass584.27
IUPAC Nametert-butyl 4-[4-amino-6-(3-methoxy-2-methyl-3-oxopropyl)-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperidine-1-carboxylate
SMILESCOC(=O)C(C)Cc1cc2c(nc(C)n2S(=O)(=O)c2ccc(C)cc2)c(N)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C30H40N4O6S/c1-18-8-10-23(11-9-18)41(37,38)34-20(3)32-27-24(34)17-22(16-19(2)28(35)39-7)25(26(27)31)21-12-14-33(15-13-21)29(36)40-30(4,5)6/h8-11,17,19,21H,12-16,31H2,1-7H3
InChIKeyZQEJTAAWOGUOBP-UHFFFAOYSA-N
XLogP4.94
TPSA133.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.74
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[5-fluoro-2-formyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]piperidine-1-carboxylate
CID 175700421
tert-butyl (3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86327892
tert-butyl 4-(2-amino-6-methylphenyl)piperidine-1-carboxylate
CID 121426164
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049
tert-butyl 3,9-diazabicyclo[4.2.1]nonane-3-carboxylate;4-methylbenzenesulfonic acid
CID 138393747
tert-butyl 4-(5-amino-3-methoxycarbonyl-1-propylpyrazol-4-yl)piperidine-1-carboxylate
CID 165486035
tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169372481
tert-butyl 4-[5-(4-sulfamoylphenyl)pyrimidin-2-yl]piperidine-1-carboxylate
CID 141468048
tert-butyl 2-[[1-methoxy-3-(4-methylphenyl)sulfonyloxy-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 88832945
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-[[2-fluoro-4-[(4-methylphenyl)sulfonylamino]phenoxy]methyl]piperidine-1-carboxylate
CID 169372479
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-amino-6-(3-methoxy-2-methyl-3-oxopropyl)-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-amino-6-(3-methoxy-2-methyl-3-oxopropyl)-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperidine-1-carboxylate (CID 152694121) is tert-butyl 4-[4-amino-6-(3-methoxy-2-methyl-3-oxopropyl)-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-amino-6-(3-methoxy-2-methyl-3-oxopropyl)-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-amino-6-(3-methoxy-2-methyl-3-oxopropyl)-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperidine-1-carboxylate is COC(=O)C(C)Cc1cc2c(nc(C)n2S(=O)(=O)c2ccc(C)cc2)c(N)c1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-amino-6-(3-methoxy-2-methyl-3-oxopropyl)-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperidine-1-carboxylate?
The InChIKey is ZQEJTAAWOGUOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O6S/c1-18-8-10-23(11-9-18)41(37,38)34-20(3)32-27-24(34)17-22(16-19(2)28(35)39-7)25(26(27)31)21-12-14-33(15-13-21)29(36)40-30(4,5)6/h8-11,17,19,21H,12-16,31H2,1-7H3.
What are the key properties of tert-butyl 4-[4-amino-6-(3-methoxy-2-methyl-3-oxopropyl)-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-amino-6-(3-methoxy-2-methyl-3-oxopropyl)-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperidine-1-carboxylate has a molecular weight of 584.74 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-amino-6-(3-methoxy-2-methyl-3-oxopropyl)-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 152694121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).