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

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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).