methyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate

C14H19BrN2O5S — CID 46488251

IUPACmethyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O5S/c1-17(10-13(18)16-9-3-4-14(19)22-2)23(20,21)12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,16,18)
InChIKeyWPKMUPFEDBBHOD-UHFFFAOYSA-N
MW407.29 g/mol
LogP1.14
Rot. Bonds8

About methyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate

methyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate (PubChem CID 46488251) has the molecular formula C14H19BrN2O5S and a molecular weight of 407.29 g/mol. Its IUPAC name is methyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate
PubChem CID46488251
Molecular FormulaC14H19BrN2O5S
Molecular Weight407.29 g/mol
Exact Mass406.02
IUPAC Namemethyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate
SMILESCOC(=O)CCCNC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H19BrN2O5S/c1-17(10-13(18)16-9-3-4-14(19)22-2)23(20,21)12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,16,18)
InChIKeyWPKMUPFEDBBHOD-UHFFFAOYSA-N
XLogP1.14
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.29
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)sulfonyl-methylamino]-N-propylacetamide
CID 2190609
2-[(4-bromophenyl)sulfonyl-methylamino]-N-ethylacetamide
CID 27276319
methyl 4-[[2-[(4-bromophenyl)methyl-methylamino]acetyl]amino]butanoate
CID 8539784
propan-2-yl 2-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]acetate
CID 56543925
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-methylpropyl)acetamide
CID 27209258
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,2-dimethylpropyl)acetamide
CID 100797738
3-[[2-[benzenesulfonyl(methyl)amino]acetyl]amino]-N-(4-bromophenyl)propanamide
CID 55951462
2-[(3-bromophenyl)sulfonyl-methylamino]-N-(3-methoxypropyl)acetamide
CID 60707775
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[4-(2-methylpiperidin-1-yl)butyl]acetamide
CID 60556146
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[2-(3-fluorophenoxy)ethyl]acetamide
CID 55706851
2-[(4-bromophenyl)sulfonyl-methylamino]-N-[(5-bromothiophen-2-yl)methyl]acetamide
CID 112826372
2-[benzenesulfonyl(methyl)amino]-N-pentylacetamide
CID 40604128

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate (CID 46488251) is methyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate is COC(=O)CCCNC(=O)CN(C)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate?
The InChIKey is WPKMUPFEDBBHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O5S/c1-17(10-13(18)16-9-3-4-14(19)22-2)23(20,21)12-7-5-11(15)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,16,18).
What are the key properties of methyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate?
methyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate has a molecular weight of 407.29 g/mol, XLogP of 1.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-bromophenyl)sulfonyl-methylamino]acetyl]amino]butanoate is sourced from PubChem (CID 46488251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).