4-bromo-N-cyclohexyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide

C19H28BrN3O3S — CID 1329463

IUPAC4-bromo-N-cyclohexyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCN1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H28BrN3O3S/c1-21-11-13-22(14-12-21)19(24)15-23(17-5-3-2-4-6-17)27(25,26)18-9-7-16(20)8-10-18/h7-10,17H,2-6,11-15H2,1H3
InChIKeyRKJAGHNCXDRAPS-UHFFFAOYSA-N
MW458.42 g/mol
LogP2.55
Rot. Bonds5

About 4-bromo-N-cyclohexyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide

4-bromo-N-cyclohexyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide (PubChem CID 1329463) has the molecular formula C19H28BrN3O3S and a molecular weight of 458.42 g/mol. Its IUPAC name is 4-bromo-N-cyclohexyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-cyclohexyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
PubChem CID1329463
Molecular FormulaC19H28BrN3O3S
Molecular Weight458.42 g/mol
Exact Mass457.10
IUPAC Name4-bromo-N-cyclohexyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCN1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H28BrN3O3S/c1-21-11-13-22(14-12-21)19(24)15-23(17-5-3-2-4-6-17)27(25,26)18-9-7-16(20)8-10-18/h7-10,17H,2-6,11-15H2,1H3
InChIKeyRKJAGHNCXDRAPS-UHFFFAOYSA-N
XLogP2.55
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cyclohexyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-cyclohexyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide (CID 1329463) is 4-bromo-N-cyclohexyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-cyclohexyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-cyclohexyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide is CN1CCN(C(=O)CN(C2CCCCC2)S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-bromo-N-cyclohexyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
The InChIKey is RKJAGHNCXDRAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3O3S/c1-21-11-13-22(14-12-21)19(24)15-23(17-5-3-2-4-6-17)27(25,26)18-9-7-16(20)8-10-18/h7-10,17H,2-6,11-15H2,1H3.
What are the key properties of 4-bromo-N-cyclohexyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
4-bromo-N-cyclohexyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide has a molecular weight of 458.42 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cyclohexyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 1329463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).