[5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

C17H22BrN3O5S — CID 66974528

IUPAC[5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(CN(CC(C)(C)C)C(=O)O)cc2Br)cn1
InChIInChI=1S/C17H22BrN3O5S/c1-17(2,3)11-20(16(22)23)9-12-7-14(18)21(10-12)27(24,25)13-5-6-15(26-4)19-8-13/h5-8,10H,9,11H2,1-4H3,(H,22,23)
InChIKeyRTYDXWAIPWFRAZ-UHFFFAOYSA-N
MW460.35 g/mol
LogP3.42
Rot. Bonds6

About [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid

[5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (PubChem CID 66974528) has the molecular formula C17H22BrN3O5S and a molecular weight of 460.35 g/mol. Its IUPAC name is [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.

Molecular Properties

Compound Name[5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
PubChem CID66974528
Molecular FormulaC17H22BrN3O5S
Molecular Weight460.35 g/mol
Exact Mass459.05
IUPAC Name[5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(CN(CC(C)(C)C)C(=O)O)cc2Br)cn1
InChIInChI=1S/C17H22BrN3O5S/c1-17(2,3)11-20(16(22)23)9-12-7-14(18)21(10-12)27(24,25)13-5-6-15(26-4)19-8-13/h5-8,10H,9,11H2,1-4H3,(H,22,23)
InChIKeyRTYDXWAIPWFRAZ-UHFFFAOYSA-N
XLogP3.42
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The IUPAC name of [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid (CID 66974528) is [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid.
What is the SMILES notation for [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The canonical SMILES for [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is COc1ccc(S(=O)(=O)n2cc(CN(CC(C)(C)C)C(=O)O)cc2Br)cn1.
What is the InChIKey of [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
The InChIKey is RTYDXWAIPWFRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O5S/c1-17(2,3)11-20(16(22)23)9-12-7-14(18)21(10-12)27(24,25)13-5-6-15(26-4)19-8-13/h5-8,10H,9,11H2,1-4H3,(H,22,23).
What are the key properties of [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid?
[5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid has a molecular weight of 460.35 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-1-[(6-methoxy-3-pyridinyl)sulfonyl]pyrrol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid is sourced from PubChem (CID 66974528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).