(2S)-N-(4-bromophenyl)-N-(2-butoxyethyl)-2-propan-2-ylsulfonylpropanamide

C18H28BrNO4S — CID 95771754

IUPAC(2S)-N-(4-bromophenyl)-N-(2-butoxyethyl)-2-propan-2-ylsulfonylpropanamide
SMILESCCCCOCCN(C(=O)[C@H](C)S(=O)(=O)C(C)C)c1ccc(Br)cc1
InChIInChI=1S/C18H28BrNO4S/c1-5-6-12-24-13-11-20(17-9-7-16(19)8-10-17)18(21)15(4)25(22,23)14(2)3/h7-10,14-15H,5-6,11-13H2,1-4H3/t15-/m0/s1
InChIKeyCOBXUKHXBXZYAI-HNNXBMFYSA-N
MW434.40 g/mol
LogP3.81
Rot. Bonds10

About (2S)-N-(4-bromophenyl)-N-(2-butoxyethyl)-2-propan-2-ylsulfonylpropanamide

(2S)-N-(4-bromophenyl)-N-(2-butoxyethyl)-2-propan-2-ylsulfonylpropanamide (PubChem CID 95771754) has the molecular formula C18H28BrNO4S and a molecular weight of 434.40 g/mol. Its IUPAC name is (2S)-N-(4-bromophenyl)-N-(2-butoxyethyl)-2-propan-2-ylsulfonylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromophenyl)-N-(2-butoxyethyl)-2-propan-2-ylsulfonylpropanamide
PubChem CID95771754
Molecular FormulaC18H28BrNO4S
Molecular Weight434.40 g/mol
Exact Mass433.09
IUPAC Name(2S)-N-(4-bromophenyl)-N-(2-butoxyethyl)-2-propan-2-ylsulfonylpropanamide
SMILESCCCCOCCN(C(=O)[C@H](C)S(=O)(=O)C(C)C)c1ccc(Br)cc1
InChIInChI=1S/C18H28BrNO4S/c1-5-6-12-24-13-11-20(17-9-7-16(19)8-10-17)18(21)15(4)25(22,23)14(2)3/h7-10,14-15H,5-6,11-13H2,1-4H3/t15-/m0/s1
InChIKeyCOBXUKHXBXZYAI-HNNXBMFYSA-N
XLogP3.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(4-bromophenyl)-N-(2-butoxyethyl)butanamide
CID 119329113
4-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]benzoic acid
CID 176755063
2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl-propan-2-ylamino]acetic acid
CID 104564781
N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
CID 53438256
N-(4-bromophenyl)-2-(2-butoxyethylamino)acetamide
CID 61171662
2-(N-acetyl-4-bromoanilino)-N-butyl-N-methylacetamide
CID 113172969
4-(4-bromo-N-methylsulfonylanilino)butanoic acid
CID 50890894
1-(4-bromophenyl)-2-butylsulfonylpropan-1-one
CID 64636147
4-bromo-N-butyl-N-phenylbenzamide
CID 3934058
(2S)-2-(4-bromophenoxy)-N-butylpropanamide
CID 28826027
ethyl 2-(4-bromo-N-methylsulfonylanilino)acetate
CID 50890872
butane-2,3-diol;1-butoxybutane
CID 87169993

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromophenyl)-N-(2-butoxyethyl)-2-propan-2-ylsulfonylpropanamide?
The IUPAC name of (2S)-N-(4-bromophenyl)-N-(2-butoxyethyl)-2-propan-2-ylsulfonylpropanamide (CID 95771754) is (2S)-N-(4-bromophenyl)-N-(2-butoxyethyl)-2-propan-2-ylsulfonylpropanamide.
What is the SMILES notation for (2S)-N-(4-bromophenyl)-N-(2-butoxyethyl)-2-propan-2-ylsulfonylpropanamide?
The canonical SMILES for (2S)-N-(4-bromophenyl)-N-(2-butoxyethyl)-2-propan-2-ylsulfonylpropanamide is CCCCOCCN(C(=O)[C@H](C)S(=O)(=O)C(C)C)c1ccc(Br)cc1.
What is the InChIKey of (2S)-N-(4-bromophenyl)-N-(2-butoxyethyl)-2-propan-2-ylsulfonylpropanamide?
The InChIKey is COBXUKHXBXZYAI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28BrNO4S/c1-5-6-12-24-13-11-20(17-9-7-16(19)8-10-17)18(21)15(4)25(22,23)14(2)3/h7-10,14-15H,5-6,11-13H2,1-4H3/t15-/m0/s1.
What are the key properties of (2S)-N-(4-bromophenyl)-N-(2-butoxyethyl)-2-propan-2-ylsulfonylpropanamide?
(2S)-N-(4-bromophenyl)-N-(2-butoxyethyl)-2-propan-2-ylsulfonylpropanamide has a molecular weight of 434.40 g/mol, XLogP of 3.81, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromophenyl)-N-(2-butoxyethyl)-2-propan-2-ylsulfonylpropanamide is sourced from PubChem (CID 95771754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).