2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide

C20H23BrN2O5S — CID 55895758

IUPAC2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)Nc2cccc(C)c2C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C20H23BrN2O5S/c1-13-7-6-8-15(19(13)20(24)23-9-4-5-10-23)22-29(25,26)18-12-17(28-3)16(27-2)11-14(18)21/h6-8,11-12,22H,4-5,9-10H2,1-3H3
InChIKeyZJVLHMNCHZXPRB-UHFFFAOYSA-N
MW483.38 g/mol
LogP3.81
Rot. Bonds6

About 2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide

2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide (PubChem CID 55895758) has the molecular formula C20H23BrN2O5S and a molecular weight of 483.38 g/mol. Its IUPAC name is 2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
PubChem CID55895758
Molecular FormulaC20H23BrN2O5S
Molecular Weight483.38 g/mol
Exact Mass482.05
IUPAC Name2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)Nc2cccc(C)c2C(=O)N2CCCC2)cc1OC
InChIInChI=1S/C20H23BrN2O5S/c1-13-7-6-8-15(19(13)20(24)23-9-4-5-10-23)22-29(25,26)18-12-17(28-3)16(27-2)11-14(18)21/h6-8,11-12,22H,4-5,9-10H2,1-3H3
InChIKeyZJVLHMNCHZXPRB-UHFFFAOYSA-N
XLogP3.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-4-nitrobenzenesulfonamide
CID 55894867
2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide
CID 27658198
3,4-dichloro-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 55894997
N-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide
CID 100750695
2-bromo-N-(2,6-dichlorophenyl)-4,5-dimethoxybenzenesulfonamide
CID 112773648
2-bromo-4,5-dimethoxy-N-quinolin-5-ylbenzenesulfonamide
CID 112773656
N-(2-methoxyphenyl)-2-methyl-5-[5-(piperidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 53205053
2-bromo-N-(2-ethoxyphenyl)-4,5-dimethoxybenzenesulfonamide
CID 27658176
4-methoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]-3-nitrobenzamide
CID 55776443
methyl 2-[(3-bromophenyl)sulfonylamino]-6-methylbenzoate
CID 17480748
azetidin-1-yl-(2-bromo-6-methylphenyl)methanone
CID 130648617
4-bromo-5-[(5-chloro-2-methylphenyl)sulfamoyl]-2-methoxybenzoic acid
CID 71845669

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide?
The IUPAC name of 2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide (CID 55895758) is 2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide is COc1cc(Br)c(S(=O)(=O)Nc2cccc(C)c2C(=O)N2CCCC2)cc1OC.
What is the InChIKey of 2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide?
The InChIKey is ZJVLHMNCHZXPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5S/c1-13-7-6-8-15(19(13)20(24)23-9-4-5-10-23)22-29(25,26)18-12-17(28-3)16(27-2)11-14(18)21/h6-8,11-12,22H,4-5,9-10H2,1-3H3.
What are the key properties of 2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide?
2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide has a molecular weight of 483.38 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 55895758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).