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

C30H36FN3O7S2 — CID 175590479

IUPACtert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[2-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccc(OCC3CC3)cc2F)n(S(=O)(=O)c2ccccc2NS(=O)(=O)C2CC2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H36FN3O7S2/c1-30(2,3)41-29(35)33(4)17-21-15-27(24-14-11-22(16-25(24)31)40-19-20-9-10-20)34(18-21)43(38,39)28-8-6-5-7-26(28)32-42(36,37)23-12-13-23/h5-8,11,14-16,18,20,23,32H,9-10,12-13,17,19H2,1-4H3
InChIKeyGRVBTISEYXGMBS-UHFFFAOYSA-N
MW633.76 g/mol
LogP5.59
Rot. Bonds11

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

tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[2-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 175590479) 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-[2-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[2-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID175590479
Molecular FormulaC30H36FN3O7S2
Molecular Weight633.76 g/mol
Exact Mass633.20
IUPAC Nametert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[2-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCN(Cc1cc(-c2ccc(OCC3CC3)cc2F)n(S(=O)(=O)c2ccccc2NS(=O)(=O)C2CC2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H36FN3O7S2/c1-30(2,3)41-29(35)33(4)17-21-15-27(24-14-11-22(16-25(24)31)40-19-20-9-10-20)34(18-21)43(38,39)28-8-6-5-7-26(28)32-42(36,37)23-12-13-23/h5-8,11,14-16,18,20,23,32H,9-10,12-13,17,19H2,1-4H3
InChIKeyGRVBTISEYXGMBS-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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Related Compounds

tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[3-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 171614478
tert-butyl N-[[5-(2-fluorophenyl)-1-(3-hydroxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 90168587
tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate
CID 166463350
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 172556569
tert-butyl N-[[1-[3-[deuteriomethyl(methylsulfonyl)amino]phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
CID 171614487
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 90168696
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 90168926
5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-1,3-dihydroisoindole-2-carboxylic acid
CID 175421699
tert-butyl N-[[1-[3-(ethoxymethyl)phenyl]sulfonyl-5-(2-fluorophenyl)pyrrol-3-yl]methyl]-N-methylcarbamate
CID 172556597
tert-butyl [3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenyl]sulfanylformate
CID 166463326
methyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate
CID 172556565
2-(dimethylamino)ethyl-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylanilino]sulfamic acid
CID 171614395

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[2-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[2-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (CID 175590479) is tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[2-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[2-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[2-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is CN(Cc1cc(-c2ccc(OCC3CC3)cc2F)n(S(=O)(=O)c2ccccc2NS(=O)(=O)C2CC2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[2-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is GRVBTISEYXGMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O7S2/c1-30(2,3)41-29(35)33(4)17-21-15-27(24-14-11-22(16-25(24)31)40-19-20-9-10-20)34(18-21)43(38,39)28-8-6-5-7-26(28)32-42(36,37)23-12-13-23/h5-8,11,14-16,18,20,23,32H,9-10,12-13,17,19H2,1-4H3.
What are the key properties of tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[2-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-[4-(cyclopropylmethoxy)-2-fluorophenyl]-1-[2-(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-[2-(cyclopropylsulfonylamino)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 175590479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).