4-bromo-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide

C17H21BrN4O2S — CID 55913754

IUPAC4-bromo-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide
SMILESCN1CCN(c2cc(CNS(=O)(=O)c3ccc(Br)cc3)ccn2)CC1
InChIInChI=1S/C17H21BrN4O2S/c1-21-8-10-22(11-9-21)17-12-14(6-7-19-17)13-20-25(23,24)16-4-2-15(18)3-5-16/h2-7,12,20H,8-11,13H2,1H3
InChIKeyRKNWPPQUFCQRCR-UHFFFAOYSA-N
MW425.35 g/mol
LogP2.07
Rot. Bonds5

About 4-bromo-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide

4-bromo-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide (PubChem CID 55913754) has the molecular formula C17H21BrN4O2S and a molecular weight of 425.35 g/mol. Its IUPAC name is 4-bromo-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide
PubChem CID55913754
Molecular FormulaC17H21BrN4O2S
Molecular Weight425.35 g/mol
Exact Mass424.06
IUPAC Name4-bromo-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide
SMILESCN1CCN(c2cc(CNS(=O)(=O)c3ccc(Br)cc3)ccn2)CC1
InChIInChI=1S/C17H21BrN4O2S/c1-21-8-10-22(11-9-21)17-12-14(6-7-19-17)13-20-25(23,24)16-4-2-15(18)3-5-16/h2-7,12,20H,8-11,13H2,1H3
InChIKeyRKNWPPQUFCQRCR-UHFFFAOYSA-N
XLogP2.07
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-4-phenylbenzenesulfonamide
CID 55873999
4-cyano-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide
CID 47065017
2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-nitrobenzenesulfonamide
CID 55914387
3,4-difluoro-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 36583572
6-chloro-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]pyridine-3-sulfonamide
CID 55874135
4-[(2-morpholin-4-yl-4-pyridinyl)methylsulfamoyl]benzamide
CID 55598355
3-methyl-2-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-1,3-benzoxazole-5-sulfonamide
CID 146025070
4-bromo-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 121165646
1-acetyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]-2,3-dihydroindole-5-sulfonamide
CID 55874007
2-methyl-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propan-1-amine
CID 60776851
2,4,6-trimethyl-N-[(2-piperidin-1-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 55872466
4-bromo-N-[(2-thiophen-3-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 121166054

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide (CID 55913754) is 4-bromo-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide is CN1CCN(c2cc(CNS(=O)(=O)c3ccc(Br)cc3)ccn2)CC1.
What is the InChIKey of 4-bromo-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide?
The InChIKey is RKNWPPQUFCQRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2S/c1-21-8-10-22(11-9-21)17-12-14(6-7-19-17)13-20-25(23,24)16-4-2-15(18)3-5-16/h2-7,12,20H,8-11,13H2,1H3.
What are the key properties of 4-bromo-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide?
4-bromo-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide has a molecular weight of 425.35 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzenesulfonamide is sourced from PubChem (CID 55913754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).