propyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate

C16H24BrNO4S — CID 175024920

IUPACpropyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)NC(Cc1ccc(Br)cc1)C(=O)OCCC
InChIInChI=1S/C16H24BrNO4S/c1-3-5-11-23(20,21)18-15(16(19)22-10-4-2)12-13-6-8-14(17)9-7-13/h6-9,15,18H,3-5,10-12H2,1-2H3
InChIKeyANNVZMOEFQJKDZ-UHFFFAOYSA-N
MW406.34 g/mol
LogP3.03
Rot. Bonds10

About propyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate

propyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate (PubChem CID 175024920) has the molecular formula C16H24BrNO4S and a molecular weight of 406.34 g/mol. Its IUPAC name is propyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate.

Molecular Properties

Compound Namepropyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate
PubChem CID175024920
Molecular FormulaC16H24BrNO4S
Molecular Weight406.34 g/mol
Exact Mass405.06
IUPAC Namepropyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate
SMILESCCCCS(=O)(=O)NC(Cc1ccc(Br)cc1)C(=O)OCCC
InChIInChI=1S/C16H24BrNO4S/c1-3-5-11-23(20,21)18-15(16(19)22-10-4-2)12-13-6-8-14(17)9-7-13/h6-9,15,18H,3-5,10-12H2,1-2H3
InChIKeyANNVZMOEFQJKDZ-UHFFFAOYSA-N
XLogP3.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Phenylmethanesulfonyl-piperidine-2-carboxylic acid 3-(4-bromo-phenyl)-propyl ester
CID 44280846
(S)-Methyl 2-amino-3-(4-bromophenyl)propanoate hydrochloride
CID 24720902
4-Bromo-DL-phenylalanine methyl ester hcl
CID 51062456
4-Bromo-L-phenylalanine ethyl ester
CID 54510379
Ethyl 2-amino-3-(4-bromophenyl)propanoate hydrochloride
CID 67119698
Methyl 2-[(2-bromophenyl)sulfonylamino]-3-phenylpropanoate
CID 3809939
Methyl 2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 16746522
N-(16-oxo-oxacyclohexadec-5-yl)-1-phenylmethanesulfonamide
CID 25023384
methyl (2S)-2-[(2-bromo-4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 45479958
(S)-Methyl 4-(4-bromophenyl)-2-(trifluoromethylsulfonamido)butanoate
CID 72183450
Ethyl 2-amino-3-(4-bromophenyl)propanoate
CID 4016808
Ethyl 2-amino-3-(4-bromo-2-fluorophenyl)propanoate
CID 62962944

Frequently Asked Questions

What is the IUPAC name of propyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate?
The IUPAC name of propyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate (CID 175024920) is propyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate.
What is the SMILES notation for propyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate?
The canonical SMILES for propyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate is CCCCS(=O)(=O)NC(Cc1ccc(Br)cc1)C(=O)OCCC.
What is the InChIKey of propyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate?
The InChIKey is ANNVZMOEFQJKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO4S/c1-3-5-11-23(20,21)18-15(16(19)22-10-4-2)12-13-6-8-14(17)9-7-13/h6-9,15,18H,3-5,10-12H2,1-2H3.
What are the key properties of propyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate?
propyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate has a molecular weight of 406.34 g/mol, XLogP of 3.03, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-(4-bromophenyl)-2-(butylsulfonylamino)propanoate is sourced from PubChem (CID 175024920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).