1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine

C17H16ClN3O2S — CID 25007652

IUPAC1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2cccnc2Cl)n(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H16ClN3O2S/c1-19-11-13-10-16(15-8-5-9-20-17(15)18)21(12-13)24(22,23)14-6-3-2-4-7-14/h2-10,12,19H,11H2,1H3
InChIKeyJIUGPSBTIHYQHK-UHFFFAOYSA-N
MW361.85 g/mol
LogP3.16
Rot. Bonds5

About 1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine

1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine (PubChem CID 25007652) has the molecular formula C17H16ClN3O2S and a molecular weight of 361.85 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
PubChem CID25007652
Molecular FormulaC17H16ClN3O2S
Molecular Weight361.85 g/mol
Exact Mass361.07
IUPAC Name1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine
SMILESCNCc1cc(-c2cccnc2Cl)n(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C17H16ClN3O2S/c1-19-11-13-10-16(15-8-5-9-20-17(15)18)21(12-13)24(22,23)14-6-3-2-4-7-14/h2-10,12,19H,11H2,1H3
InChIKeyJIUGPSBTIHYQHK-UHFFFAOYSA-N
XLogP3.16
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 53.16
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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Related Compounds

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3-[1-(4-Chlorophenyl)sulfonylpiperidin-2-yl]pyridine
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1-(3-Chlorophenyl)sulfonyl-3-methyl-4-piperazin-1-ylindole
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N1-{3-[2-(2-pyridyl)ethyl]phenyl}-4-chlorobenzene-1-sulfonamide
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CID 2738278

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine (CID 25007652) is 1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine is CNCc1cc(-c2cccnc2Cl)n(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
The InChIKey is JIUGPSBTIHYQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2S/c1-19-11-13-10-16(15-8-5-9-20-17(15)18)21(12-13)24(22,23)14-6-3-2-4-7-14/h2-10,12,19H,11H2,1H3.
What are the key properties of 1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine?
1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine has a molecular weight of 361.85 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)-5-(2-chloro-3-pyridinyl)pyrrol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 25007652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).