ethyl (3S)-3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]butanoate

C15H21BrN2O5S — CID 99815138

IUPACethyl (3S)-3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]butanoate
SMILESCCOC(=O)C[C@H](C)NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O5S/c1-3-23-15(20)10-11(2)18-14(19)8-9-17-24(21,22)13-6-4-12(16)5-7-13/h4-7,11,17H,3,8-10H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyPVDXDEUMMFXRMI-NSHDSACASA-N
MW421.31 g/mol
LogP1.58
Rot. Bonds9

About ethyl (3S)-3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]butanoate

ethyl (3S)-3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]butanoate (PubChem CID 99815138) has the molecular formula C15H21BrN2O5S and a molecular weight of 421.31 g/mol. Its IUPAC name is ethyl (3S)-3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]butanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]butanoate
PubChem CID99815138
Molecular FormulaC15H21BrN2O5S
Molecular Weight421.31 g/mol
Exact Mass420.04
IUPAC Nameethyl (3S)-3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]butanoate
SMILESCCOC(=O)C[C@H](C)NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O5S/c1-3-23-15(20)10-11(2)18-14(19)8-9-17-24(21,22)13-6-4-12(16)5-7-13/h4-7,11,17H,3,8-10H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyPVDXDEUMMFXRMI-NSHDSACASA-N
XLogP1.58
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.31
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-N-ethylpropanamide
CID 8751709
N-[(2R)-butan-2-yl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 2458972
N-[(2S)-butan-2-yl]-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 2458973
methyl 3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-3-phenylpropanoate
CID 46657423
3-[(4-bromophenyl)sulfonylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 55433081
3-[3-[(3-bromophenyl)sulfonylamino]propanoylamino]butanoic acid
CID 119220969
N-[4-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]phenyl]-3-methylbutanamide
CID 33033362
N-[2-[(4-bromophenyl)sulfonylamino]ethyl]propanamide
CID 108574108
ethyl 3-[(4-fluorophenyl)sulfonylamino]propanoate
CID 3823010
ethyl 2-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 17192519
ethyl 3-[[4-(aminomethyl)phenyl]sulfonylamino]propanoate
CID 69157083
3-[(4-bromophenyl)sulfonylamino]-N-[2-(dimethylamino)-2-oxoethyl]propanamide
CID 9480766

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]butanoate?
The IUPAC name of ethyl (3S)-3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]butanoate (CID 99815138) is ethyl (3S)-3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]butanoate.
What is the SMILES notation for ethyl (3S)-3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]butanoate?
The canonical SMILES for ethyl (3S)-3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]butanoate is CCOC(=O)C[C@H](C)NC(=O)CCNS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl (3S)-3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]butanoate?
The InChIKey is PVDXDEUMMFXRMI-NSHDSACASA-N. The full InChI is InChI=1S/C15H21BrN2O5S/c1-3-23-15(20)10-11(2)18-14(19)8-9-17-24(21,22)13-6-4-12(16)5-7-13/h4-7,11,17H,3,8-10H2,1-2H3,(H,18,19)/t11-/m0/s1.
What are the key properties of ethyl (3S)-3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]butanoate?
ethyl (3S)-3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]butanoate has a molecular weight of 421.31 g/mol, XLogP of 1.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[3-[(4-bromophenyl)sulfonylamino]propanoylamino]butanoate is sourced from PubChem (CID 99815138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).