5-bromo-2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide

C12H17BrClN3O2S — CID 61059517

IUPAC5-bromo-2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
SMILESCCN1CCC(CNS(=O)(=O)c2cc(Br)cnc2Cl)C1
InChIInChI=1S/C12H17BrClN3O2S/c1-2-17-4-3-9(8-17)6-16-20(18,19)11-5-10(13)7-15-12(11)14/h5,7,9,16H,2-4,6,8H2,1H3
InChIKeyWAYQTXKSPKALSB-UHFFFAOYSA-N
MW382.71 g/mol
LogP2.12
Rot. Bonds5

About 5-bromo-2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide

5-bromo-2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide (PubChem CID 61059517) has the molecular formula C12H17BrClN3O2S and a molecular weight of 382.71 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
PubChem CID61059517
Molecular FormulaC12H17BrClN3O2S
Molecular Weight382.71 g/mol
Exact Mass380.99
IUPAC Name5-bromo-2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
SMILESCCN1CCC(CNS(=O)(=O)c2cc(Br)cnc2Cl)C1
InChIInChI=1S/C12H17BrClN3O2S/c1-2-17-4-3-9(8-17)6-16-20(18,19)11-5-10(13)7-15-12(11)14/h5,7,9,16H,2-4,6,8H2,1H3
InChIKeyWAYQTXKSPKALSB-UHFFFAOYSA-N
XLogP2.12
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.71
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
CID 62147918
5-bromo-2-chloro-N-[(4-ethylcyclohexyl)methyl]pyridine-3-sulfonamide
CID 63494942
6-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide
CID 64602628
2-amino-4-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 60856671
3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzenesulfonamide
CID 114379022
1-ethyl-N-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-3-methylpyrazole-4-sulfonamide
CID 95226625
4-(ethylamino)-N-[(1-ethylpyrrolidin-3-yl)methyl]benzenesulfonamide
CID 62146860
3-amino-5-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 60857487
2-bromo-N-[(1-ethylpiperidin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 47092430
5-bromo-2-chloro-N-(2-methylbutyl)pyridine-3-sulfonamide
CID 62693299
1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine
CID 61059092
5-bromo-2-chloro-N-[2-[cyclopentyl(methyl)amino]ethyl]pyridine-3-sulfonamide
CID 63318055

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide?
The IUPAC name of 5-bromo-2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide (CID 61059517) is 5-bromo-2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-bromo-2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide?
The canonical SMILES for 5-bromo-2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide is CCN1CCC(CNS(=O)(=O)c2cc(Br)cnc2Cl)C1.
What is the InChIKey of 5-bromo-2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide?
The InChIKey is WAYQTXKSPKALSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN3O2S/c1-2-17-4-3-9(8-17)6-16-20(18,19)11-5-10(13)7-15-12(11)14/h5,7,9,16H,2-4,6,8H2,1H3.
What are the key properties of 5-bromo-2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide?
5-bromo-2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide has a molecular weight of 382.71 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-[(1-ethylpyrrolidin-3-yl)methyl]pyridine-3-sulfonamide is sourced from PubChem (CID 61059517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).