3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide

C14H21BrClN3O3S — CID 112812715

IUPAC3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)NCCN1CCN(C)CC1
InChIInChI=1S/C14H21BrClN3O3S/c1-18-5-7-19(8-6-18)4-3-17-23(20,21)13-10-11(16)9-12(15)14(13)22-2/h9-10,17H,3-8H2,1-2H3
InChIKeyIMYOZJLOCHZNFC-UHFFFAOYSA-N
MW426.76 g/mol
LogP1.64
Rot. Bonds6

About 3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide

3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (PubChem CID 112812715) has the molecular formula C14H21BrClN3O3S and a molecular weight of 426.76 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
PubChem CID112812715
Molecular FormulaC14H21BrClN3O3S
Molecular Weight426.76 g/mol
Exact Mass425.02
IUPAC Name3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
SMILESCOc1c(Br)cc(Cl)cc1S(=O)(=O)NCCN1CCN(C)CC1
InChIInChI=1S/C14H21BrClN3O3S/c1-18-5-7-19(8-6-18)4-3-17-23(20,21)13-10-11(16)9-12(15)14(13)22-2/h9-10,17H,3-8H2,1-2H3
InChIKeyIMYOZJLOCHZNFC-UHFFFAOYSA-N
XLogP1.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.76
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3-bromo-5-chloro-2-methoxyphenyl)sulfonylamino]acetate
CID 43423225
2-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 60703082
3-[(5-bromo-3-chloro-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 165153365
3-bromo-5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-methoxybenzenesulfonamide
CID 65231743
5-bromo-2-methoxy-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824149
N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide
CID 55697852
2-[4-(3-bromo-5-chloro-2-methoxyphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 51132593
3-bromo-5-chloro-N-(1-hydroxypropan-2-yl)-2-methoxybenzenesulfonamide
CID 43502221
3,5-dichloro-N-[2-(dimethylamino)ethyl]-2-methoxybenzenesulfonamide
CID 110758543
2-methoxy-3,5-dimethyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 110758317
3-bromo-5-chloro-N-(1-hydroxy-4-methylpentan-2-yl)-2-methoxybenzenesulfonamide
CID 61247098
5-amino-4-bromo-2-methoxy-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 81397573

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide (CID 112812715) is 3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is COc1c(Br)cc(Cl)cc1S(=O)(=O)NCCN1CCN(C)CC1.
What is the InChIKey of 3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
The InChIKey is IMYOZJLOCHZNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClN3O3S/c1-18-5-7-19(8-6-18)4-3-17-23(20,21)13-10-11(16)9-12(15)14(13)22-2/h9-10,17H,3-8H2,1-2H3.
What are the key properties of 3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide?
3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide has a molecular weight of 426.76 g/mol, XLogP of 1.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-methoxy-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 112812715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).