1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine

C13H17BrClN3O2S — CID 61059092

IUPAC1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine
SMILESO=S(=O)(c1cc(Br)cnc1Cl)N1CCN(CC2CC2)CC1
InChIInChI=1S/C13H17BrClN3O2S/c14-11-7-12(13(15)16-8-11)21(19,20)18-5-3-17(4-6-18)9-10-1-2-10/h7-8,10H,1-6,9H2
InChIKeyPNQGVBIDRVFXMW-UHFFFAOYSA-N
MW394.72 g/mol
LogP2.21
Rot. Bonds4

About 1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine

1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine (PubChem CID 61059092) has the molecular formula C13H17BrClN3O2S and a molecular weight of 394.72 g/mol. Its IUPAC name is 1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine.

Molecular Properties

Compound Name1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine
PubChem CID61059092
Molecular FormulaC13H17BrClN3O2S
Molecular Weight394.72 g/mol
Exact Mass392.99
IUPAC Name1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine
SMILESO=S(=O)(c1cc(Br)cnc1Cl)N1CCN(CC2CC2)CC1
InChIInChI=1S/C13H17BrClN3O2S/c14-11-7-12(13(15)16-8-11)21(19,20)18-5-3-17(4-6-18)9-10-1-2-10/h7-8,10H,1-6,9H2
InChIKeyPNQGVBIDRVFXMW-UHFFFAOYSA-N
XLogP2.21
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.72
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Bromo-2-chloro-5-(4-ethylpiperazin-1-ylsulfonyl)pyridine
CID 1034224
1-[(5-Bromo-6-chloropyridin-3-yl)sulfonyl]-4-methylpiperazine
CID 3957358
3-Bromo-2-chloro-5-[(4-methyl-1-piperidinyl)sulfonyl]pyridine
CID 1034227
3-Bromo-2-chloro-5-[(2-methyl-1-piperidinyl)sulfonyl]pyridine
CID 3818861
2-[(5-Bromo-6-chloro-3-pyridinyl)sulfonyl]-2,5-diazabicyclo[2.2.1]heptane
CID 44427096
1-[(6-Chloro-3-pyridinyl)sulfonyl]-4-ethylpiperazine
CID 822459
5-Bromo-2-chloropyridine-3-sulfonyl chloride
CID 45791413
5-Bromo-6-chloropyridine-3-sulfonyl chloride
CID 2793626
1-(5-Bromo-6-chloropyridin-3-yl)sulfonylazepane
CID 1034222
1-(6-Chloro-pyridine-3-sulfonyl)-4-methyl-piperazine
CID 822457
1'-((5-Bromopyridin-3-yl)sulfonyl)-4-methyl-1,4'-bipiperidine
CID 118308373
5-Bromo-6-chloropyridine-3-sulfonamide
CID 4730022

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine?
The IUPAC name of 1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine (CID 61059092) is 1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine.
What is the SMILES notation for 1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine?
The canonical SMILES for 1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine is O=S(=O)(c1cc(Br)cnc1Cl)N1CCN(CC2CC2)CC1.
What is the InChIKey of 1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine?
The InChIKey is PNQGVBIDRVFXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN3O2S/c14-11-7-12(13(15)16-8-11)21(19,20)18-5-3-17(4-6-18)9-10-1-2-10/h7-8,10H,1-6,9H2.
What are the key properties of 1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine?
1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine has a molecular weight of 394.72 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-4-(cyclopropylmethyl)piperazine is sourced from PubChem (CID 61059092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).