tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate

C29H39N3O7S — CID 58589385

IUPACtert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)N3CCOCC3)cc2)C2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C29H39N3O7S/c1-29(2,3)39-28(34)31-15-5-6-24(21-31)32(40(35,36)26-13-11-25(37-4)12-14-26)20-22-7-9-23(10-8-22)27(33)30-16-18-38-19-17-30/h7-14,24H,5-6,15-21H2,1-4H3
InChIKeyHZRLSSQIVIFKAS-UHFFFAOYSA-N
MW573.71 g/mol
LogP3.76
Rot. Bonds7

About tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate

tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 58589385) has the molecular formula C29H39N3O7S and a molecular weight of 573.71 g/mol. Its IUPAC name is tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate
PubChem CID58589385
Molecular FormulaC29H39N3O7S
Molecular Weight573.71 g/mol
Exact Mass573.25
IUPAC Nametert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)N3CCOCC3)cc2)C2CCCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C29H39N3O7S/c1-29(2,3)39-28(34)31-15-5-6-24(21-31)32(40(35,36)26-13-11-25(37-4)12-14-26)20-22-7-9-23(10-8-22)27(33)30-16-18-38-19-17-30/h7-14,24H,5-6,15-21H2,1-4H3
InChIKeyHZRLSSQIVIFKAS-UHFFFAOYSA-N
XLogP3.76
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.71
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate (CID 58589385) is tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate is COc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)N3CCOCC3)cc2)C2CCCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is HZRLSSQIVIFKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O7S/c1-29(2,3)39-28(34)31-15-5-6-24(21-31)32(40(35,36)26-13-11-25(37-4)12-14-26)20-22-7-9-23(10-8-22)27(33)30-16-18-38-19-17-30/h7-14,24H,5-6,15-21H2,1-4H3.
What are the key properties of tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate?
tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 573.71 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-methoxyphenyl)sulfonyl-[[4-(morpholine-4-carbonyl)phenyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58589385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).