tert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate

C29H47N3O7S — CID 90815536

IUPACtert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCOc1cc(C)c(S(=O)(=O)CNCCOCC(=O)N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C)c1
InChIInChI=1S/C29H47N3O7S/c1-21-17-25(37-6)18-22(2)27(21)40(35,36)20-30-11-16-38-19-26(33)31-12-7-23(8-13-31)24-9-14-32(15-10-24)28(34)39-29(3,4)5/h17-18,23-24,30H,7-16,19-20H2,1-6H3
InChIKeyJXBCALQOLNJFGL-UHFFFAOYSA-N
MW581.78 g/mol
LogP3.54
Rot. Bonds10

About tert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 90815536) has the molecular formula C29H47N3O7S and a molecular weight of 581.78 g/mol. Its IUPAC name is tert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate
PubChem CID90815536
Molecular FormulaC29H47N3O7S
Molecular Weight581.78 g/mol
Exact Mass581.31
IUPAC Nametert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCOc1cc(C)c(S(=O)(=O)CNCCOCC(=O)N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C)c1
InChIInChI=1S/C29H47N3O7S/c1-21-17-25(37-6)18-22(2)27(21)40(35,36)20-30-11-16-38-19-26(33)31-12-7-23(8-13-31)24-9-14-32(15-10-24)28(34)39-29(3,4)5/h17-18,23-24,30H,7-16,19-20H2,1-6H3
InChIKeyJXBCALQOLNJFGL-UHFFFAOYSA-N
XLogP3.54
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.78
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetaldehyde
CID 173118865
tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 71166027
1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]ethoxy]ethanone
CID 144587098
tert-butyl 4-[[2-(2-methoxyethoxy)ethylamino]methyl]piperidine-1-carboxylate
CID 103730211
tert-butyl 2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetate
CID 59820154
4-methoxy-N,2,6-trimethyl-N-[2-[2-[4-[3-(1-methylpiperidin-4-yl)propyl]piperazin-1-yl]-2-oxoethoxy]ethyl]benzenesulfonamide
CID 11341670
tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989183
tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 155220782
tert-butyl 4-[2-(4-methoxyphenoxy)ethylcarbamoyl]piperidine-1-carboxylate
CID 51232746
tert-butyl 2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-propan-2-ylamino]ethoxy]acetate
CID 91307131
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
tert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
CID 58393186

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate (CID 90815536) is tert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate is COc1cc(C)c(S(=O)(=O)CNCCOCC(=O)N2CCC(C3CCN(C(=O)OC(C)(C)C)CC3)CC2)c(C)c1.
What is the InChIKey of tert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is JXBCALQOLNJFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O7S/c1-21-17-25(37-6)18-22(2)27(21)40(35,36)20-30-11-16-38-19-26(33)31-12-7-23(8-13-31)24-9-14-32(15-10-24)28(34)39-29(3,4)5/h17-18,23-24,30H,7-16,19-20H2,1-6H3.
What are the key properties of tert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 581.78 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonylmethylamino]ethoxy]acetyl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90815536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).