2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide

C16H27BrN2O4S — CID 60599468

IUPAC2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NCCN(C(C)C)C(C)C)cc1OC
InChIInChI=1S/C16H27BrN2O4S/c1-11(2)19(12(3)4)8-7-18-24(20,21)16-10-15(23-6)14(22-5)9-13(16)17/h9-12,18H,7-8H2,1-6H3
InChIKeyKZRJNOKGJZBEJZ-UHFFFAOYSA-N
MW423.37 g/mol
LogP2.86
Rot. Bonds9

About 2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide

2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide (PubChem CID 60599468) has the molecular formula C16H27BrN2O4S and a molecular weight of 423.37 g/mol. Its IUPAC name is 2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide
PubChem CID60599468
Molecular FormulaC16H27BrN2O4S
Molecular Weight423.37 g/mol
Exact Mass422.09
IUPAC Name2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)NCCN(C(C)C)C(C)C)cc1OC
InChIInChI=1S/C16H27BrN2O4S/c1-11(2)19(12(3)4)8-7-18-24(20,21)16-10-15(23-6)14(22-5)9-13(16)17/h9-12,18H,7-8H2,1-6H3
InChIKeyKZRJNOKGJZBEJZ-UHFFFAOYSA-N
XLogP2.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935846
N-(3-aminobutyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide
CID 119972697
N-(3-aminobutyl)-4-bromo-2,5-dimethoxybenzenesulfonamide;hydrochloride
CID 120708603
N-[2-[di(propan-2-yl)amino]ethyl]-4-methoxy-3,5-dimethylbenzenesulfonamide
CID 112823042
N-[2-(4-acetylpiperazin-1-yl)ethyl]-2-bromo-4,5-dimethoxybenzenesulfonamide
CID 55697852
2-bromo-4,5-dimethoxy-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 55387268
2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide
CID 27658198
N-(3-aminopropyl)-2-bromo-5-chloro-4-methoxybenzenesulfonamide;hydrochloride
CID 119962253
(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-N-ethylpropanamide
CID 9190128
2-bromo-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 27658149
2-bromo-4,5-dimethoxy-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 55386981
2-bromo-4,5-dimethoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 9185824

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide?
The IUPAC name of 2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide (CID 60599468) is 2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide is COc1cc(Br)c(S(=O)(=O)NCCN(C(C)C)C(C)C)cc1OC.
What is the InChIKey of 2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide?
The InChIKey is KZRJNOKGJZBEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2O4S/c1-11(2)19(12(3)4)8-7-18-24(20,21)16-10-15(23-6)14(22-5)9-13(16)17/h9-12,18H,7-8H2,1-6H3.
What are the key properties of 2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide?
2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide has a molecular weight of 423.37 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[di(propan-2-yl)amino]ethyl]-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 60599468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).