1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine

C19H22BrN5O4S — CID 36833622

IUPAC1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ccc(Br)cn3)CC2)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H22BrN5O4S/c20-15-3-6-19(21-14-15)23-11-9-22(10-12-23)17-5-4-16(25(26)27)13-18(17)30(28,29)24-7-1-2-8-24/h3-6,13-14H,1-2,7-12H2
InChIKeyGODUMMOLVWFJKB-UHFFFAOYSA-N
MW496.39 g/mol
LogP2.86
Rot. Bonds5

About 1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine

1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine (PubChem CID 36833622) has the molecular formula C19H22BrN5O4S and a molecular weight of 496.39 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine
PubChem CID36833622
Molecular FormulaC19H22BrN5O4S
Molecular Weight496.39 g/mol
Exact Mass495.06
IUPAC Name1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ccc(Br)cn3)CC2)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H22BrN5O4S/c20-15-3-6-19(21-14-15)23-11-9-22(10-12-23)17-5-4-16(25(26)27)13-18(17)30(28,29)24-7-1-2-8-24/h3-6,13-14H,1-2,7-12H2
InChIKeyGODUMMOLVWFJKB-UHFFFAOYSA-N
XLogP2.86
TPSA99.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[2-(4-methylpiperazin-1-yl)sulfonyl-4-nitrophenyl]piperazine
CID 2920412
1-(4-fluorophenyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-1,4-diazepane
CID 87015937
2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-N-methyl-5-nitrobenzamide
CID 87021037
N-methyl-2-[4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazin-1-yl]acetamide
CID 55377897
4-ethoxy-1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidine
CID 133271352
1-(4-methylphenyl)sulfonyl-4-(5-nitro-2-pyridinyl)-1,4-diazepane
CID 16797151
1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 3276698
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-(5-nitro-2-pyridinyl)piperazine
CID 30640158
1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)-N-phenylpiperidin-3-amine
CID 133363222
(2,5-difluorophenyl)-[1-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperidin-4-yl]methanone
CID 55827179
4-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)-1,4-diazepan-1-yl]benzonitrile
CID 55828668
1-(4-nitrophenyl)-N-(4-piperidin-1-yl-3-piperidin-1-ylsulfonylphenyl)methanimine
CID 94849726

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine (CID 36833622) is 1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine is O=[N+]([O-])c1ccc(N2CCN(c3ccc(Br)cn3)CC2)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine?
The InChIKey is GODUMMOLVWFJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O4S/c20-15-3-6-19(21-14-15)23-11-9-22(10-12-23)17-5-4-16(25(26)27)13-18(17)30(28,29)24-7-1-2-8-24/h3-6,13-14H,1-2,7-12H2.
What are the key properties of 1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine?
1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine has a molecular weight of 496.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-4-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)piperazine is sourced from PubChem (CID 36833622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).