tert-butyl N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

C23H25ClFN3O5S — CID 86623993

IUPACtert-butyl N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCOc1cccc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)c(F)c2-c2cccnc2Cl)c1
InChIInChI=1S/C23H25ClFN3O5S/c1-23(2,3)33-22(29)27(4)13-15-14-28(20(19(15)25)18-10-7-11-26-21(18)24)34(30,31)17-9-6-8-16(12-17)32-5/h6-12,14H,13H2,1-5H3
InChIKeyYGBKHDBIRUFUFM-UHFFFAOYSA-N
MW509.99 g/mol
LogP4.96
Rot. Bonds6

About tert-butyl N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (PubChem CID 86623993) has the molecular formula C23H25ClFN3O5S and a molecular weight of 509.99 g/mol. Its IUPAC name is tert-butyl N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
PubChem CID86623993
Molecular FormulaC23H25ClFN3O5S
Molecular Weight509.99 g/mol
Exact Mass509.12
IUPAC Nametert-butyl N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate
SMILESCOc1cccc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)c(F)c2-c2cccnc2Cl)c1
InChIInChI=1S/C23H25ClFN3O5S/c1-23(2,3)33-22(29)27(4)13-15-14-28(20(19(15)25)18-10-7-11-26-21(18)24)34(30,31)17-9-6-8-16(12-17)32-5/h6-12,14H,13H2,1-5H3
InChIKeyYGBKHDBIRUFUFM-UHFFFAOYSA-N
XLogP4.96
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.99
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate (CID 86623993) is tert-butyl N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is COc1cccc(S(=O)(=O)n2cc(CN(C)C(=O)OC(C)(C)C)c(F)c2-c2cccnc2Cl)c1.
What is the InChIKey of tert-butyl N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
The InChIKey is YGBKHDBIRUFUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O5S/c1-23(2,3)33-22(29)27(4)13-15-14-28(20(19(15)25)18-10-7-11-26-21(18)24)34(30,31)17-9-6-8-16(12-17)32-5/h6-12,14H,13H2,1-5H3.
What are the key properties of tert-butyl N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate?
tert-butyl N-[[5-(2-chloro-3-pyridinyl)-4-fluoro-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate has a molecular weight of 509.99 g/mol, XLogP of 4.96, 6 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-chloro-3-pyridinyl)-4-fluoro-1-(3-methoxyphenyl)sulfonylpyrrol-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 86623993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).