tert-butyl N-[3-[3-(butylsulfinylamino)phenyl]-3-oxopropyl]carbamate

C18H28N2O4S — CID 141261325

IUPACtert-butyl N-[3-[3-(butylsulfinylamino)phenyl]-3-oxopropyl]carbamate
SMILESCCCCS(=O)Nc1cccc(C(=O)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H28N2O4S/c1-5-6-12-25(23)20-15-9-7-8-14(13-15)16(21)10-11-19-17(22)24-18(2,3)4/h7-9,13,20H,5-6,10-12H2,1-4H3,(H,19,22)
InChIKeyQYVGKZQXFNGBKV-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.66
Rot. Bonds9

About tert-butyl N-[3-[3-(butylsulfinylamino)phenyl]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-(butylsulfinylamino)phenyl]-3-oxopropyl]carbamate (PubChem CID 141261325) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(butylsulfinylamino)phenyl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-(butylsulfinylamino)phenyl]-3-oxopropyl]carbamate
PubChem CID141261325
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Nametert-butyl N-[3-[3-(butylsulfinylamino)phenyl]-3-oxopropyl]carbamate
SMILESCCCCS(=O)Nc1cccc(C(=O)CCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C18H28N2O4S/c1-5-6-12-25(23)20-15-9-7-8-14(13-15)16(21)10-11-19-17(22)24-18(2,3)4/h7-9,13,20H,5-6,10-12H2,1-4H3,(H,19,22)
InChIKeyQYVGKZQXFNGBKV-UHFFFAOYSA-N
XLogP3.66
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(butylsulfinylamino)phenyl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-(butylsulfinylamino)phenyl]-3-oxopropyl]carbamate (CID 141261325) is tert-butyl N-[3-[3-(butylsulfinylamino)phenyl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-(butylsulfinylamino)phenyl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-(butylsulfinylamino)phenyl]-3-oxopropyl]carbamate is CCCCS(=O)Nc1cccc(C(=O)CCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[3-(butylsulfinylamino)phenyl]-3-oxopropyl]carbamate?
The InChIKey is QYVGKZQXFNGBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-5-6-12-25(23)20-15-9-7-8-14(13-15)16(21)10-11-19-17(22)24-18(2,3)4/h7-9,13,20H,5-6,10-12H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[3-[3-(butylsulfinylamino)phenyl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[3-(butylsulfinylamino)phenyl]-3-oxopropyl]carbamate has a molecular weight of 368.50 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-(butylsulfinylamino)phenyl]-3-oxopropyl]carbamate is sourced from PubChem (CID 141261325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).