methyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate

C15H20BrNO6S — CID 96535948

IUPACmethyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate
SMILESCOC(=O)C[C@H](NS(=O)(=O)c1cc(OC)c(OC)cc1Br)C1CC1
InChIInChI=1S/C15H20BrNO6S/c1-21-12-6-10(16)14(8-13(12)22-2)24(19,20)17-11(9-4-5-9)7-15(18)23-3/h6,8-9,11,17H,4-5,7H2,1-3H3/t11-/m0/s1
InChIKeyUDUVHTRVNARBJA-NSHDSACASA-N
MW422.30 g/mol
LogP2.09
Rot. Bonds8

About methyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate

methyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate (PubChem CID 96535948) has the molecular formula C15H20BrNO6S and a molecular weight of 422.30 g/mol. Its IUPAC name is methyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate
PubChem CID96535948
Molecular FormulaC15H20BrNO6S
Molecular Weight422.30 g/mol
Exact Mass421.02
IUPAC Namemethyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate
SMILESCOC(=O)C[C@H](NS(=O)(=O)c1cc(OC)c(OC)cc1Br)C1CC1
InChIInChI=1S/C15H20BrNO6S/c1-21-12-6-10(16)14(8-13(12)22-2)24(19,20)17-11(9-4-5-9)7-15(18)23-3/h6,8-9,11,17H,4-5,7H2,1-3H3/t11-/m0/s1
InChIKeyUDUVHTRVNARBJA-NSHDSACASA-N
XLogP2.09
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-bromo-5-[(1-cyclopropyl-3-methoxy-3-oxopropyl)sulfamoyl]benzoate
CID 71858267
(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 80755913
5-amino-4-bromo-N-(1-cyclopropylethyl)-2-methoxybenzenesulfonamide
CID 81413597
(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-N-ethylpropanamide
CID 9190128
N-(2-amino-1-cyclopropylethyl)-5-bromo-2-methoxy-4-methylbenzenesulfonamide
CID 119986669
methyl (3R)-3-[(4-chloro-2-nitrophenyl)sulfonylamino]-3-cyclopropylpropanoate
CID 95975412
(2S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935846
trans-(1R,2R)-2-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]cyclopentane-1-carboxamide
CID 96514771
(Z)-N-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-3-cyclopropylbut-2-enamide
CID 75363619
2-bromo-4,5-dimethoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 9185824
2-bromo-4,5-dimethoxy-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 9185826
2-bromo-4,5-dimethoxy-N-[1-(4-propan-2-ylphenyl)ethyl]benzenesulfonamide
CID 55386981

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate?
The IUPAC name of methyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate (CID 96535948) is methyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate.
What is the SMILES notation for methyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate?
The canonical SMILES for methyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate is COC(=O)C[C@H](NS(=O)(=O)c1cc(OC)c(OC)cc1Br)C1CC1.
What is the InChIKey of methyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate?
The InChIKey is UDUVHTRVNARBJA-NSHDSACASA-N. The full InChI is InChI=1S/C15H20BrNO6S/c1-21-12-6-10(16)14(8-13(12)22-2)24(19,20)17-11(9-4-5-9)7-15(18)23-3/h6,8-9,11,17H,4-5,7H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate?
methyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate has a molecular weight of 422.30 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-3-cyclopropylpropanoate is sourced from PubChem (CID 96535948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).