tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[3-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

C30H36FN3O7S2 — CID 171614478

IUPACtert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[3-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccc(OCC3CC3)cc2F)n(S(=O)(=O)c2cccc(NS(=O)(=O)C3CC3)c2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H36FN3O7S2/c1-30(2,3)41-29(35)33(4)17-21-14-28(26-13-10-23(16-27(26)31)40-19-20-8-9-20)34(18-21)43(38,39)25-7-5-6-22(15-25)32-42(36,37)24-11-12-24/h5-7,10,13-16,18,20,24,32H,8-9,11-12,17,19H2,1-4H3
InChIKeyRAQNWMUJIIODGO-UHFFFAOYSA-N
MW633.76 g/mol
LogP5.59
Rot. Bonds11

About tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[3-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[3-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 171614478) has the molecular formula C30H36FN3O7S2 and a molecular weight of 633.76 g/mol. Its IUPAC name is tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[3-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[3-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID171614478
Molecular FormulaC30H36FN3O7S2
Molecular Weight633.76 g/mol
Exact Mass633.20
IUPAC Nametert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[3-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccc(OCC3CC3)cc2F)n(S(=O)(=O)c2cccc(NS(=O)(=O)C3CC3)c2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H36FN3O7S2/c1-30(2,3)41-29(35)33(4)17-21-14-28(26-13-10-23(16-27(26)31)40-19-20-8-9-20)34(18-21)43(38,39)25-7-5-6-22(15-25)32-42(36,37)24-11-12-24/h5-7,10,13-16,18,20,24,32H,8-9,11-12,17,19H2,1-4H3
InChIKeyRAQNWMUJIIODGO-UHFFFAOYSA-N
XLogP5.59
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.76
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[3-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[3-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (CID 171614478) is tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[3-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[3-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[3-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is CN(Cc1cc(-c2ccc(OCC3CC3)cc2F)n(S(=O)(=O)c2cccc(NS(=O)(=O)C3CC3)c2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[3-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is RAQNWMUJIIODGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O7S2/c1-30(2,3)41-29(35)33(4)17-21-14-28(26-13-10-23(16-27(26)31)40-19-20-8-9-20)34(18-21)43(38,39)25-7-5-6-22(15-25)32-42(36,37)24-11-12-24/h5-7,10,13-16,18,20,24,32H,8-9,11-12,17,19H2,1-4H3.
What are the key properties of tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[3-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[3-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 633.76 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[3-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 171614478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).