tert-butyl N-[2-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]ethyl]carbamate

C29H37ClN4O4S — CID 56835838

IUPACtert-butyl N-[2-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]ethyl]carbamate
SMILESCN(Cc1cccc(C(CNC(=O)OC(C)(C)C)C2(c3ccc(Cl)cc3)CCC2)c1)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C29H37ClN4O4S/c1-28(2,3)38-27(35)31-17-25(29(14-7-15-29)23-10-12-24(30)13-11-23)22-9-6-8-21(16-22)18-34(5)39(36,37)26-19-33(4)20-32-26/h6,8-13,16,19-20,25H,7,14-15,17-18H2,1-5H3,(H,31,35)
InChIKeyIAWDMFVDYIBTGY-UHFFFAOYSA-N
MW573.16 g/mol
LogP5.62
Rot. Bonds9

About tert-butyl N-[2-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]ethyl]carbamate

tert-butyl N-[2-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]ethyl]carbamate (PubChem CID 56835838) has the molecular formula C29H37ClN4O4S and a molecular weight of 573.16 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]ethyl]carbamate
PubChem CID56835838
Molecular FormulaC29H37ClN4O4S
Molecular Weight573.16 g/mol
Exact Mass572.22
IUPAC Nametert-butyl N-[2-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]ethyl]carbamate
SMILESCN(Cc1cccc(C(CNC(=O)OC(C)(C)C)C2(c3ccc(Cl)cc3)CCC2)c1)S(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C29H37ClN4O4S/c1-28(2,3)38-27(35)31-17-25(29(14-7-15-29)23-10-12-24(30)13-11-23)22-9-6-8-21(16-22)18-34(5)39(36,37)26-19-33(4)20-32-26/h6,8-13,16,19-20,25H,7,14-15,17-18H2,1-5H3,(H,31,35)
InChIKeyIAWDMFVDYIBTGY-UHFFFAOYSA-N
XLogP5.62
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.16
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]ethyl]carbamate (CID 56835838) is tert-butyl N-[2-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]ethyl]carbamate is CN(Cc1cccc(C(CNC(=O)OC(C)(C)C)C2(c3ccc(Cl)cc3)CCC2)c1)S(=O)(=O)c1cn(C)cn1.
What is the InChIKey of tert-butyl N-[2-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]ethyl]carbamate?
The InChIKey is IAWDMFVDYIBTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN4O4S/c1-28(2,3)38-27(35)31-17-25(29(14-7-15-29)23-10-12-24(30)13-11-23)22-9-6-8-21(16-22)18-34(5)39(36,37)26-19-33(4)20-32-26/h6,8-13,16,19-20,25H,7,14-15,17-18H2,1-5H3,(H,31,35).
What are the key properties of tert-butyl N-[2-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]ethyl]carbamate?
tert-butyl N-[2-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]ethyl]carbamate has a molecular weight of 573.16 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]ethyl]carbamate is sourced from PubChem (CID 56835838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).