tert-butyl N-[1-[[6-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-methoxy-2-pyridinyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C21H26BrFN4O6S — CID 69135868

IUPACtert-butyl N-[1-[[6-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-methoxy-2-pyridinyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)nc1NS(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C21H26BrFN4O6S/c1-20(2,3)33-19(29)26-21(4,5)18(28)25-16-10-9-15(32-6)17(24-16)27-34(30,31)12-7-8-13(22)14(23)11-12/h7-11H,1-6H3,(H,26,29)(H2,24,25,27,28)
InChIKeyNOWPFVQINORGDX-UHFFFAOYSA-N
MW561.43 g/mol
LogP4.03
Rot. Bonds7

About tert-butyl N-[1-[[6-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-methoxy-2-pyridinyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[6-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-methoxy-2-pyridinyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 69135868) has the molecular formula C21H26BrFN4O6S and a molecular weight of 561.43 g/mol. Its IUPAC name is tert-butyl N-[1-[[6-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-methoxy-2-pyridinyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[6-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-methoxy-2-pyridinyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID69135868
Molecular FormulaC21H26BrFN4O6S
Molecular Weight561.43 g/mol
Exact Mass560.07
IUPAC Nametert-butyl N-[1-[[6-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-methoxy-2-pyridinyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCOc1ccc(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)nc1NS(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C21H26BrFN4O6S/c1-20(2,3)33-19(29)26-21(4,5)18(28)25-16-10-9-15(32-6)17(24-16)27-34(30,31)12-7-8-13(22)14(23)11-12/h7-11H,1-6H3,(H,26,29)(H2,24,25,27,28)
InChIKeyNOWPFVQINORGDX-UHFFFAOYSA-N
XLogP4.03
TPSA135.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.43
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-(5-bromo-6-methoxy-2-pyridinyl)carbamate
CID 156516754
2-(4-bromophenyl)sulfonyl-2-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide;2-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-N-[6-(trifluoromethyl)-2-pyridinyl]propanamide
CID 87305835
N-(4-bromo-3-methylphenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 39825061
tert-butyl N-(5-bromo-6-nitro-2-pyridinyl)carbamate
CID 56924569
N-[5-[(3-bromo-4-methoxyphenyl)sulfonylamino]-2-fluorophenyl]acetamide
CID 24656740
2-[(4-bromo-3-fluorophenyl)sulfonylamino]-N-tert-butylacetamide
CID 103697245
tert-butyl N-(4-bromo-5-fluoro-2-methoxyphenyl)carbamate;carbamic acid
CID 160872477
4-bromo-N-(3,4-dimethylphenyl)-3-fluorobenzenesulfonamide
CID 97161938
2-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methyl-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 24856002
N-(5-tert-butyl-2-methoxyphenyl)-3,4-difluorobenzenesulfonamide
CID 2106216
4-bromo-N-(2-chloro-5-methoxyphenyl)-3-fluorobenzenesulfonamide
CID 103710408
5-[(2-fluorophenyl)sulfamoyl]-2-methoxybenzoic acid
CID 56812258

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[6-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-methoxy-2-pyridinyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[6-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-methoxy-2-pyridinyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 69135868) is tert-butyl N-[1-[[6-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-methoxy-2-pyridinyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[6-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-methoxy-2-pyridinyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[6-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-methoxy-2-pyridinyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is COc1ccc(NC(=O)C(C)(C)NC(=O)OC(C)(C)C)nc1NS(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of tert-butyl N-[1-[[6-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-methoxy-2-pyridinyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is NOWPFVQINORGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrFN4O6S/c1-20(2,3)33-19(29)26-21(4,5)18(28)25-16-10-9-15(32-6)17(24-16)27-34(30,31)12-7-8-13(22)14(23)11-12/h7-11H,1-6H3,(H,26,29)(H2,24,25,27,28).
What are the key properties of tert-butyl N-[1-[[6-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-methoxy-2-pyridinyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[6-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-methoxy-2-pyridinyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 561.43 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[6-[(4-bromo-3-fluorophenyl)sulfonylamino]-5-methoxy-2-pyridinyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 69135868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).