1-[5-(2-chloro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine

C16H15ClN4O2S — CID 25002634

IUPAC1-[5-(2-chloro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2cccnc2Cl)n(S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C16H15ClN4O2S/c1-18-9-12-8-15(14-5-3-7-20-16(14)17)21(11-12)24(22,23)13-4-2-6-19-10-13/h2-8,10-11,18H,9H2,1H3
InChIKeyDVPUHMLPLTYZEB-UHFFFAOYSA-N
MW362.84 g/mol
LogP2.55
Rot. Bonds5

About 1-[5-(2-chloro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine

1-[5-(2-chloro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine (PubChem CID 25002634) has the molecular formula C16H15ClN4O2S and a molecular weight of 362.84 g/mol. Its IUPAC name is 1-[5-(2-chloro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(2-chloro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
PubChem CID25002634
Molecular FormulaC16H15ClN4O2S
Molecular Weight362.84 g/mol
Exact Mass362.06
IUPAC Name1-[5-(2-chloro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2cccnc2Cl)n(S(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C16H15ClN4O2S/c1-18-9-12-8-15(14-5-3-7-20-16(14)17)21(11-12)24(22,23)13-4-2-6-19-10-13/h2-8,10-11,18H,9H2,1H3
InChIKeyDVPUHMLPLTYZEB-UHFFFAOYSA-N
XLogP2.55
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.84
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-(2-chloro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(2-chloro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine (CID 25002634) is 1-[5-(2-chloro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(2-chloro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(2-chloro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2cccnc2Cl)n(S(=O)(=O)c2cccnc2)c1.
What is the InChIKey of 1-[5-(2-chloro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
The InChIKey is DVPUHMLPLTYZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O2S/c1-18-9-12-8-15(14-5-3-7-20-16(14)17)21(11-12)24(22,23)13-4-2-6-19-10-13/h2-8,10-11,18H,9H2,1H3.
What are the key properties of 1-[5-(2-chloro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine?
1-[5-(2-chloro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine has a molecular weight of 362.84 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-chloro-3-pyridinyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 25002634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).