methyl N-[1-[5-(2-fluorophenyl)-1-[3-[2-hydroxy-2-(methylamino)ethyl]sulfanylphenyl]sulfonylpyrrol-3-yl]-2,2-dimethylpropyl]carbamate

C26H32FN3O5S2 — CID 166463353

IUPACmethyl N-[1-[5-(2-fluorophenyl)-1-[3-[2-hydroxy-2-(methylamino)ethyl]sulfanylphenyl]sulfonylpyrrol-3-yl]-2,2-dimethylpropyl]carbamate
SMILESCNC(O)CSc1cccc(S(=O)(=O)n2cc(C(NC(=O)OC)C(C)(C)C)cc2-c2ccccc2F)c1
InChIInChI=1S/C26H32FN3O5S2/c1-26(2,3)24(29-25(32)35-5)17-13-22(20-11-6-7-12-21(20)27)30(15-17)37(33,34)19-10-8-9-18(14-19)36-16-23(31)28-4/h6-15,23-24,28,31H,16H2,1-5H3,(H,29,32)
InChIKeyUQERXVJIBAAHIK-UHFFFAOYSA-N
MW549.69 g/mol
LogP4.60
Rot. Bonds9

About methyl N-[1-[5-(2-fluorophenyl)-1-[3-[2-hydroxy-2-(methylamino)ethyl]sulfanylphenyl]sulfonylpyrrol-3-yl]-2,2-dimethylpropyl]carbamate

methyl N-[1-[5-(2-fluorophenyl)-1-[3-[2-hydroxy-2-(methylamino)ethyl]sulfanylphenyl]sulfonylpyrrol-3-yl]-2,2-dimethylpropyl]carbamate (PubChem CID 166463353) has the molecular formula C26H32FN3O5S2 and a molecular weight of 549.69 g/mol. Its IUPAC name is methyl N-[1-[5-(2-fluorophenyl)-1-[3-[2-hydroxy-2-(methylamino)ethyl]sulfanylphenyl]sulfonylpyrrol-3-yl]-2,2-dimethylpropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[5-(2-fluorophenyl)-1-[3-[2-hydroxy-2-(methylamino)ethyl]sulfanylphenyl]sulfonylpyrrol-3-yl]-2,2-dimethylpropyl]carbamate
PubChem CID166463353
Molecular FormulaC26H32FN3O5S2
Molecular Weight549.69 g/mol
Exact Mass549.18
IUPAC Namemethyl N-[1-[5-(2-fluorophenyl)-1-[3-[2-hydroxy-2-(methylamino)ethyl]sulfanylphenyl]sulfonylpyrrol-3-yl]-2,2-dimethylpropyl]carbamate
SMILESCNC(O)CSc1cccc(S(=O)(=O)n2cc(C(NC(=O)OC)C(C)(C)C)cc2-c2ccccc2F)c1
InChIInChI=1S/C26H32FN3O5S2/c1-26(2,3)24(29-25(32)35-5)17-13-22(20-11-6-7-12-21(20)27)30(15-17)37(33,34)19-10-8-9-18(14-19)36-16-23(31)28-4/h6-15,23-24,28,31H,16H2,1-5H3,(H,29,32)
InChIKeyUQERXVJIBAAHIK-UHFFFAOYSA-N
XLogP4.60
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.69
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[5-(2-fluorophenyl)-1-[3-[2-hydroxy-2-(methylamino)ethyl]sulfanylphenyl]sulfonylpyrrol-3-yl]-2,2-dimethylpropyl]carbamate?
The IUPAC name of methyl N-[1-[5-(2-fluorophenyl)-1-[3-[2-hydroxy-2-(methylamino)ethyl]sulfanylphenyl]sulfonylpyrrol-3-yl]-2,2-dimethylpropyl]carbamate (CID 166463353) is methyl N-[1-[5-(2-fluorophenyl)-1-[3-[2-hydroxy-2-(methylamino)ethyl]sulfanylphenyl]sulfonylpyrrol-3-yl]-2,2-dimethylpropyl]carbamate.
What is the SMILES notation for methyl N-[1-[5-(2-fluorophenyl)-1-[3-[2-hydroxy-2-(methylamino)ethyl]sulfanylphenyl]sulfonylpyrrol-3-yl]-2,2-dimethylpropyl]carbamate?
The canonical SMILES for methyl N-[1-[5-(2-fluorophenyl)-1-[3-[2-hydroxy-2-(methylamino)ethyl]sulfanylphenyl]sulfonylpyrrol-3-yl]-2,2-dimethylpropyl]carbamate is CNC(O)CSc1cccc(S(=O)(=O)n2cc(C(NC(=O)OC)C(C)(C)C)cc2-c2ccccc2F)c1.
What is the InChIKey of methyl N-[1-[5-(2-fluorophenyl)-1-[3-[2-hydroxy-2-(methylamino)ethyl]sulfanylphenyl]sulfonylpyrrol-3-yl]-2,2-dimethylpropyl]carbamate?
The InChIKey is UQERXVJIBAAHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O5S2/c1-26(2,3)24(29-25(32)35-5)17-13-22(20-11-6-7-12-21(20)27)30(15-17)37(33,34)19-10-8-9-18(14-19)36-16-23(31)28-4/h6-15,23-24,28,31H,16H2,1-5H3,(H,29,32).
What are the key properties of methyl N-[1-[5-(2-fluorophenyl)-1-[3-[2-hydroxy-2-(methylamino)ethyl]sulfanylphenyl]sulfonylpyrrol-3-yl]-2,2-dimethylpropyl]carbamate?
methyl N-[1-[5-(2-fluorophenyl)-1-[3-[2-hydroxy-2-(methylamino)ethyl]sulfanylphenyl]sulfonylpyrrol-3-yl]-2,2-dimethylpropyl]carbamate has a molecular weight of 549.69 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[5-(2-fluorophenyl)-1-[3-[2-hydroxy-2-(methylamino)ethyl]sulfanylphenyl]sulfonylpyrrol-3-yl]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 166463353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).