tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

C29H30FN3O5S — CID 166463381

IUPACtert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCOc1cncc(-c2cccc(S(=O)(=O)n3cc(CN(C)C(=O)OC(C)(C)C)cc3-c3ccccc3F)c2)c1
InChIInChI=1S/C29H30FN3O5S/c1-29(2,3)38-28(34)32(4)18-20-13-27(25-11-6-7-12-26(25)30)33(19-20)39(35,36)24-10-8-9-21(15-24)22-14-23(37-5)17-31-16-22/h6-17,19H,18H2,1-5H3
InChIKeyVSYMFIQKJHCYKS-UHFFFAOYSA-N
MW551.64 g/mol
LogP5.97
Rot. Bonds7

About tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 166463381) has the molecular formula C29H30FN3O5S and a molecular weight of 551.64 g/mol. Its IUPAC name is tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID166463381
Molecular FormulaC29H30FN3O5S
Molecular Weight551.64 g/mol
Exact Mass551.19
IUPAC Nametert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCOc1cncc(-c2cccc(S(=O)(=O)n3cc(CN(C)C(=O)OC(C)(C)C)cc3-c3ccccc3F)c2)c1
InChIInChI=1S/C29H30FN3O5S/c1-29(2,3)38-28(34)32(4)18-20-13-27(25-11-6-7-12-26(25)30)33(19-20)39(35,36)24-10-8-9-21(15-24)22-14-23(37-5)17-31-16-22/h6-17,19H,18H2,1-5H3
InChIKeyVSYMFIQKJHCYKS-UHFFFAOYSA-N
XLogP5.97
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-[[5-(2-fluorophenyl)-1-(3-hydroxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 90168587
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(hydroxymethyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 172556569
tert-butyl 2-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylphenoxy]acetate
CID 166463350
methyl 2-[5-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonyl-3-pyridinyl]acetate
CID 172556565
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
tert-butyl N-[[5-(2-fluorophenyl)-1-[[5-(3-methoxyprop-1-ynyl)-3-pyridinyl]sulfonyl]pyrrol-3-yl]methyl]-N-methylcarbamate
CID 167310479
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-[2-(3-hydroxypropylamino)-2-oxoethoxy]phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 90168926
2-(dimethylamino)ethyl-[3-[2-(2-fluorophenyl)-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrrol-1-yl]sulfonylanilino]sulfamic acid
CID 171614395
tert-butyl N-methyl-N-[[5-(2-methyl-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl]carbamate
CID 66974621
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(oxan-2-yloxy)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
CID 90168696

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (CID 166463381) is tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is COc1cncc(-c2cccc(S(=O)(=O)n3cc(CN(C)C(=O)OC(C)(C)C)cc3-c3ccccc3F)c2)c1.
What is the InChIKey of tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is VSYMFIQKJHCYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O5S/c1-29(2,3)38-28(34)32(4)18-20-13-27(25-11-6-7-12-26(25)30)33(19-20)39(35,36)24-10-8-9-21(15-24)22-14-23(37-5)17-31-16-22/h6-17,19H,18H2,1-5H3.
What are the key properties of tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 551.64 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-(2-fluorophenyl)-1-[3-(5-methoxy-3-pyridinyl)phenyl]sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 166463381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).