phenyl 4-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]phenyl]pentan-3-yl]piperazine-1-carboxylate

C28H41N3O3S — CID 167293065

IUPACphenyl 4-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]phenyl]pentan-3-yl]piperazine-1-carboxylate
SMILESCCC(CC)(c1ccc([C@H](C)NS(=O)C(C)(C)C)cc1)N1CCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C28H41N3O3S/c1-7-28(8-2,24-16-14-23(15-17-24)22(3)29-35(33)27(4,5)6)31-20-18-30(19-21-31)26(32)34-25-12-10-9-11-13-25/h9-17,22,29H,7-8,18-21H2,1-6H3/t22-,35?/m0/s1
InChIKeyKXXCDCQMKWMIHE-DAJKIOHCSA-N
MW499.72 g/mol
LogP5.63
Rot. Bonds8

About phenyl 4-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]phenyl]pentan-3-yl]piperazine-1-carboxylate

phenyl 4-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]phenyl]pentan-3-yl]piperazine-1-carboxylate (PubChem CID 167293065) has the molecular formula C28H41N3O3S and a molecular weight of 499.72 g/mol. Its IUPAC name is phenyl 4-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]phenyl]pentan-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]phenyl]pentan-3-yl]piperazine-1-carboxylate
PubChem CID167293065
Molecular FormulaC28H41N3O3S
Molecular Weight499.72 g/mol
Exact Mass499.29
IUPAC Namephenyl 4-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]phenyl]pentan-3-yl]piperazine-1-carboxylate
SMILESCCC(CC)(c1ccc([C@H](C)NS(=O)C(C)(C)C)cc1)N1CCN(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C28H41N3O3S/c1-7-28(8-2,24-16-14-23(15-17-24)22(3)29-35(33)27(4,5)6)31-20-18-30(19-21-31)26(32)34-25-12-10-9-11-13-25/h9-17,22,29H,7-8,18-21H2,1-6H3/t22-,35?/m0/s1
InChIKeyKXXCDCQMKWMIHE-DAJKIOHCSA-N
XLogP5.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.72
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of phenyl 4-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]phenyl]pentan-3-yl]piperazine-1-carboxylate?
The IUPAC name of phenyl 4-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]phenyl]pentan-3-yl]piperazine-1-carboxylate (CID 167293065) is phenyl 4-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]phenyl]pentan-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]phenyl]pentan-3-yl]piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]phenyl]pentan-3-yl]piperazine-1-carboxylate is CCC(CC)(c1ccc([C@H](C)NS(=O)C(C)(C)C)cc1)N1CCN(C(=O)Oc2ccccc2)CC1.
What is the InChIKey of phenyl 4-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]phenyl]pentan-3-yl]piperazine-1-carboxylate?
The InChIKey is KXXCDCQMKWMIHE-DAJKIOHCSA-N. The full InChI is InChI=1S/C28H41N3O3S/c1-7-28(8-2,24-16-14-23(15-17-24)22(3)29-35(33)27(4,5)6)31-20-18-30(19-21-31)26(32)34-25-12-10-9-11-13-25/h9-17,22,29H,7-8,18-21H2,1-6H3/t22-,35?/m0/s1.
What are the key properties of phenyl 4-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]phenyl]pentan-3-yl]piperazine-1-carboxylate?
phenyl 4-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]phenyl]pentan-3-yl]piperazine-1-carboxylate has a molecular weight of 499.72 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]phenyl]pentan-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 167293065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).