tert-butyl 4-[[[4-(2-ethoxycarbonylcyclopropyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate

C23H34N2O6S — CID 135375018

IUPACtert-butyl 4-[[[4-(2-ethoxycarbonylcyclopropyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)C1CC1c1ccc(S(=O)(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H34N2O6S/c1-5-30-21(26)20-14-19(20)17-6-8-18(9-7-17)32(28,29)24-15-16-10-12-25(13-11-16)22(27)31-23(2,3)4/h6-9,16,19-20,24H,5,10-15H2,1-4H3
InChIKeyJRQOJMYTBINYAT-UHFFFAOYSA-N
MW466.60 g/mol
LogP3.28
Rot. Bonds7

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

tert-butyl 4-[[[4-(2-ethoxycarbonylcyclopropyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 135375018) has the molecular formula C23H34N2O6S and a molecular weight of 466.60 g/mol. Its IUPAC name is tert-butyl 4-[[[4-(2-ethoxycarbonylcyclopropyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[4-(2-ethoxycarbonylcyclopropyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID135375018
Molecular FormulaC23H34N2O6S
Molecular Weight466.60 g/mol
Exact Mass466.21
IUPAC Nametert-butyl 4-[[[4-(2-ethoxycarbonylcyclopropyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
SMILESCCOC(=O)C1CC1c1ccc(S(=O)(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C23H34N2O6S/c1-5-30-21(26)20-14-19(20)17-6-8-18(9-7-17)32(28,29)24-15-16-10-12-25(13-11-16)22(27)31-23(2,3)4/h6-9,16,19-20,24H,5,10-15H2,1-4H3
InChIKeyJRQOJMYTBINYAT-UHFFFAOYSA-N
XLogP3.28
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 4-(3-{4-[(isobutylamino)sulfonyl]phenyl}propanoyl)-1-piperazinecarboxylate
CID 2950527
Ethyl 1-(3-{4-[(isobutylamino)sulfonyl]phenyl}propanoyl)-4-piperidinecarboxylate
CID 2951283
Ethyl 4-(3-{4-[(ethylamino)sulfonyl]phenyl}propanoyl)-1-piperazinecarboxylate
CID 2230249
Ethyl 1-[3-[4-(propan-2-ylsulfamoyl)phenyl]propanoyl]piperidine-4-carboxylate
CID 1090417
Ethyl 5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-8-[(2,2,2-trifluoroacetyl)amino]octanoate
CID 162408956
2-[(2S,3S,4E,6R,7S,10R)-2-[(E)-1-[4-(cyclopropylsulfamoyl)-3-fluorophenyl]prop-1-en-2-yl]-10-hydroxy-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl]-4-methylpiperazine-1-carboxylic acid
CID 156471325
Ethyl 6-[(4-methylphenyl)sulfonylamino]-7-morpholin-4-ylheptanoate
CID 154707401
Ethyl 1-{3-[4-(ethylsulfamoyl)phenyl]propanoyl}piperidine-4-carboxylate
CID 2227885
Ethyl 1-(3-{4-[(propylamino)sulfonyl]phenyl}propanoyl)-4-piperidinecarboxylate
CID 2954961
Tert-butyl 4-[4-(methylsulfamoyl)phenyl]piperidine-1-carboxylate
CID 57666934
Tert-butyl 4-[4-(3-cyclopentyl-1-ethoxy-1-oxopropan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 59463484
Tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 59463486

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[4-(2-ethoxycarbonylcyclopropyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[4-(2-ethoxycarbonylcyclopropyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate (CID 135375018) is tert-butyl 4-[[[4-(2-ethoxycarbonylcyclopropyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[4-(2-ethoxycarbonylcyclopropyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[4-(2-ethoxycarbonylcyclopropyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate is CCOC(=O)C1CC1c1ccc(S(=O)(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[[4-(2-ethoxycarbonylcyclopropyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is JRQOJMYTBINYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O6S/c1-5-30-21(26)20-14-19(20)17-6-8-18(9-7-17)32(28,29)24-15-16-10-12-25(13-11-16)22(27)31-23(2,3)4/h6-9,16,19-20,24H,5,10-15H2,1-4H3.
What are the key properties of tert-butyl 4-[[[4-(2-ethoxycarbonylcyclopropyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[4-(2-ethoxycarbonylcyclopropyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 466.60 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[4-(2-ethoxycarbonylcyclopropyl)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 135375018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).