[1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid

C19H18ClN3O4S — CID 87206751

IUPAC[1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid
SMILESCc1cc(S(=O)(=O)n2cc(CN(C)C(=O)O)cc2-c2ccccc2)cnc1Cl
InChIInChI=1S/C19H18ClN3O4S/c1-13-8-16(10-21-18(13)20)28(26,27)23-12-14(11-22(2)19(24)25)9-17(23)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,24,25)
InChIKeyXIAPFGJUXONLOF-UHFFFAOYSA-N
MW419.89 g/mol
LogP3.86
Rot. Bonds5

About [1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid

[1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid (PubChem CID 87206751) has the molecular formula C19H18ClN3O4S and a molecular weight of 419.89 g/mol. Its IUPAC name is [1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid
PubChem CID87206751
Molecular FormulaC19H18ClN3O4S
Molecular Weight419.89 g/mol
Exact Mass419.07
IUPAC Name[1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid
SMILESCc1cc(S(=O)(=O)n2cc(CN(C)C(=O)O)cc2-c2ccccc2)cnc1Cl
InChIInChI=1S/C19H18ClN3O4S/c1-13-8-16(10-21-18(13)20)28(26,27)23-12-14(11-22(2)19(24)25)9-17(23)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,24,25)
InChIKeyXIAPFGJUXONLOF-UHFFFAOYSA-N
XLogP3.86
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid (CID 87206751) is [1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid is Cc1cc(S(=O)(=O)n2cc(CN(C)C(=O)O)cc2-c2ccccc2)cnc1Cl.
What is the InChIKey of [1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid?
The InChIKey is XIAPFGJUXONLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S/c1-13-8-16(10-21-18(13)20)28(26,27)23-12-14(11-22(2)19(24)25)9-17(23)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,24,25).
What are the key properties of [1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid?
[1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid has a molecular weight of 419.89 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-chloro-5-methyl-3-pyridinyl)sulfonyl]-5-phenylpyrrol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 87206751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).