tert-butyl 4-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]sulfamoylmethyl]piperidine-1-carboxylate

C27H35Cl2N3O4S — CID 70155834

IUPACtert-butyl 4-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]sulfamoylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)NC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C27H35Cl2N3O4S/c1-27(2,3)36-26(33)31-14-12-19(13-15-31)18-37(34,35)30-24-16-32(17-24)25(20-4-8-22(28)9-5-20)21-6-10-23(29)11-7-21/h4-11,19,24-25,30H,12-18H2,1-3H3
InChIKeySUQCKUJKCJZSDD-UHFFFAOYSA-N
MW568.57 g/mol
LogP5.33
Rot. Bonds7

About tert-butyl 4-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]sulfamoylmethyl]piperidine-1-carboxylate

tert-butyl 4-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]sulfamoylmethyl]piperidine-1-carboxylate (PubChem CID 70155834) has the molecular formula C27H35Cl2N3O4S and a molecular weight of 568.57 g/mol. Its IUPAC name is tert-butyl 4-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]sulfamoylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]sulfamoylmethyl]piperidine-1-carboxylate
PubChem CID70155834
Molecular FormulaC27H35Cl2N3O4S
Molecular Weight568.57 g/mol
Exact Mass567.17
IUPAC Nametert-butyl 4-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]sulfamoylmethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CS(=O)(=O)NC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C27H35Cl2N3O4S/c1-27(2,3)36-26(33)31-14-12-19(13-15-31)18-37(34,35)30-24-16-32(17-24)25(20-4-8-22(28)9-5-20)21-6-10-23(29)11-7-21/h4-11,19,24-25,30H,12-18H2,1-3H3
InChIKeySUQCKUJKCJZSDD-UHFFFAOYSA-N
XLogP5.33
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl 4-[2-[4-[(4-chlorophenyl)-(4-methylphenyl)methyl]-2-propan-2-ylpiperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
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tert-butyl 4-[(4-chlorophenyl)-(2-methoxy-2-oxoethoxy)methyl]piperidine-1-carboxylate
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tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
5-[bis(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl 2-[bis(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 158002152
tert-butyl 4-[(2S)-2-[(4-chlorobenzoyl)amino]-2-cyclopropylethyl]piperidine-1-carboxylate
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CID 71219472
tert-butyl 4-[1-(4-chlorophenyl)propylcarbamoyl]piperidine-1-carboxylate
CID 24613419
tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71630261
tert-butyl 4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 90815171
tert-butyl 4-[2-(2,3-dichlorophenyl)ethylsulfonylamino]piperidine-1-carboxylate
CID 69491693
tert-butyl 4-[2-[(2S)-4-[bis(4-chlorophenyl)methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]sulfamoylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]sulfamoylmethyl]piperidine-1-carboxylate (CID 70155834) is tert-butyl 4-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]sulfamoylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]sulfamoylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]sulfamoylmethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CS(=O)(=O)NC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of tert-butyl 4-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]sulfamoylmethyl]piperidine-1-carboxylate?
The InChIKey is SUQCKUJKCJZSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N3O4S/c1-27(2,3)36-26(33)31-14-12-19(13-15-31)18-37(34,35)30-24-16-32(17-24)25(20-4-8-22(28)9-5-20)21-6-10-23(29)11-7-21/h4-11,19,24-25,30H,12-18H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]sulfamoylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]sulfamoylmethyl]piperidine-1-carboxylate has a molecular weight of 568.57 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]sulfamoylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 70155834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).