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

C14H20BrN3O3S — CID 1329595

IUPAC4-bromo-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H20BrN3O3S/c1-16-7-9-18(10-8-16)14(19)11-17(2)22(20,21)13-5-3-12(15)4-6-13/h3-6H,7-11H2,1-2H3
InChIKeyIPMGSRUZMDGZIP-UHFFFAOYSA-N
MW390.30 g/mol
LogP0.84
Rot. Bonds4

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

4-bromo-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide (PubChem CID 1329595) has the molecular formula C14H20BrN3O3S and a molecular weight of 390.30 g/mol. Its IUPAC name is 4-bromo-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
PubChem CID1329595
Molecular FormulaC14H20BrN3O3S
Molecular Weight390.30 g/mol
Exact Mass389.04
IUPAC Name4-bromo-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide
SMILESCN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H20BrN3O3S/c1-16-7-9-18(10-8-16)14(19)11-17(2)22(20,21)13-5-3-12(15)4-6-13/h3-6H,7-11H2,1-2H3
InChIKeyIPMGSRUZMDGZIP-UHFFFAOYSA-N
XLogP0.84
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide (CID 1329595) is 4-bromo-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide is CN1CCN(C(=O)CN(C)S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-bromo-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
The InChIKey is IPMGSRUZMDGZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3S/c1-16-7-9-18(10-8-16)14(19)11-17(2)22(20,21)13-5-3-12(15)4-6-13/h3-6H,7-11H2,1-2H3.
What are the key properties of 4-bromo-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide?
4-bromo-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide has a molecular weight of 390.30 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 1329595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).