methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate

C17H23BrN2O5S — CID 55344069

IUPACmethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br)C(C)C
InChIInChI=1S/C17H23BrN2O5S/c1-11(2)15(17(22)25-3)19-16(21)13-10-12(6-7-14(13)18)26(23,24)20-8-4-5-9-20/h6-7,10-11,15H,4-5,8-9H2,1-3H3,(H,19,21)
InChIKeyXFVDSVHNRIZZGL-UHFFFAOYSA-N
MW447.35 g/mol
LogP2.16
Rot. Bonds6

About methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate

methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate (PubChem CID 55344069) has the molecular formula C17H23BrN2O5S and a molecular weight of 447.35 g/mol. Its IUPAC name is methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate
PubChem CID55344069
Molecular FormulaC17H23BrN2O5S
Molecular Weight447.35 g/mol
Exact Mass446.05
IUPAC Namemethyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br)C(C)C
InChIInChI=1S/C17H23BrN2O5S/c1-11(2)15(17(22)25-3)19-16(21)13-10-12(6-7-14(13)18)26(23,24)20-8-4-5-9-20/h6-7,10-11,15H,4-5,8-9H2,1-3H3,(H,19,21)
InChIKeyXFVDSVHNRIZZGL-UHFFFAOYSA-N
XLogP2.16
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-pentan-2-yl-5-piperidin-1-ylsulfonylbenzamide
CID 42904727
2-bromo-N-(6-methylheptan-2-yl)-5-piperidin-1-ylsulfonylbenzamide
CID 43008075
methyl (2R)-2-[(2-chloro-5-piperidin-1-ylsulfonylbenzoyl)amino]propanoate
CID 41130335
methyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate
CID 114370220
2-bromo-N-[1-(3-propan-2-yloxyphenyl)ethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55724190
2-bromo-N-(3-methylbutyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26253332
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
methyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate
CID 55942900
methyl (2S)-3-methyl-2-[[2-methyl-5-(2-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate
CID 55942554
2-bromo-N-(4-chlorophenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26087511
(2R)-2-[[5-(azepan-1-ylsulfonyl)-2-methoxybenzoyl]amino]propanoic acid
CID 119244112
2-bromo-5-piperidin-1-ylsulfonyl-N-prop-2-enylbenzamide
CID 9442255

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate (CID 55344069) is methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Br)C(C)C.
What is the InChIKey of methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is XFVDSVHNRIZZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O5S/c1-11(2)15(17(22)25-3)19-16(21)13-10-12(6-7-14(13)18)26(23,24)20-8-4-5-9-20/h6-7,10-11,15H,4-5,8-9H2,1-3H3,(H,19,21).
What are the key properties of methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate?
methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 447.35 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55344069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).