ethyl 4-[(4-bromobenzoyl)-ethylamino]-2-methylsulfonylbutanoate

C16H22BrNO5S — CID 145326089

IUPACethyl 4-[(4-bromobenzoyl)-ethylamino]-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(CCN(CC)C(=O)c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C16H22BrNO5S/c1-4-18(15(19)12-6-8-13(17)9-7-12)11-10-14(24(3,21)22)16(20)23-5-2/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyIDVAIDFTCSRMOG-UHFFFAOYSA-N
MW420.33 g/mol
LogP2.28
Rot. Bonds8

About ethyl 4-[(4-bromobenzoyl)-ethylamino]-2-methylsulfonylbutanoate

ethyl 4-[(4-bromobenzoyl)-ethylamino]-2-methylsulfonylbutanoate (PubChem CID 145326089) has the molecular formula C16H22BrNO5S and a molecular weight of 420.33 g/mol. Its IUPAC name is ethyl 4-[(4-bromobenzoyl)-ethylamino]-2-methylsulfonylbutanoate.

Molecular Properties

Compound Nameethyl 4-[(4-bromobenzoyl)-ethylamino]-2-methylsulfonylbutanoate
PubChem CID145326089
Molecular FormulaC16H22BrNO5S
Molecular Weight420.33 g/mol
Exact Mass419.04
IUPAC Nameethyl 4-[(4-bromobenzoyl)-ethylamino]-2-methylsulfonylbutanoate
SMILESCCOC(=O)C(CCN(CC)C(=O)c1ccc(Br)cc1)S(C)(=O)=O
InChIInChI=1S/C16H22BrNO5S/c1-4-18(15(19)12-6-8-13(17)9-7-12)11-10-14(24(3,21)22)16(20)23-5-2/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyIDVAIDFTCSRMOG-UHFFFAOYSA-N
XLogP2.28
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-bromobenzoyl)-ethylamino]propanoic acid
CID 61007317
4-bromo-N-ethyl-N-(2-ethylhexyl)benzamide
CID 91728276
4-bromo-N,N-dipentylbenzamide
CID 4599077
4-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-propylbenzamide
CID 54916469
ethyl 5-(4-bromophenyl)-1-[4-(dipropylcarbamoyl)phenyl]pyrazole-3-carboxylate
CID 46082509
4-bromo-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 8892305
4-[ethyl(propyl)carbamoyl]benzoic acid
CID 43452972
4-bromo-N-methyl-N-pentan-2-ylbenzamide
CID 43430203
N-butyl-N-ethyl-4-(methanesulfonamido)benzamide
CID 35825214
ethyl 2-[[(4-bromobenzoyl)-pentylamino]methyl]-1,3-thiazole-4-carboxylate
CID 3300483
N-[(2-aminophenyl)methyl]-4-bromo-N-ethylbenzamide
CID 43459287
ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromobenzoyl)-ethylamino]-2-methylsulfonylbutanoate?
The IUPAC name of ethyl 4-[(4-bromobenzoyl)-ethylamino]-2-methylsulfonylbutanoate (CID 145326089) is ethyl 4-[(4-bromobenzoyl)-ethylamino]-2-methylsulfonylbutanoate.
What is the SMILES notation for ethyl 4-[(4-bromobenzoyl)-ethylamino]-2-methylsulfonylbutanoate?
The canonical SMILES for ethyl 4-[(4-bromobenzoyl)-ethylamino]-2-methylsulfonylbutanoate is CCOC(=O)C(CCN(CC)C(=O)c1ccc(Br)cc1)S(C)(=O)=O.
What is the InChIKey of ethyl 4-[(4-bromobenzoyl)-ethylamino]-2-methylsulfonylbutanoate?
The InChIKey is IDVAIDFTCSRMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO5S/c1-4-18(15(19)12-6-8-13(17)9-7-12)11-10-14(24(3,21)22)16(20)23-5-2/h6-9,14H,4-5,10-11H2,1-3H3.
What are the key properties of ethyl 4-[(4-bromobenzoyl)-ethylamino]-2-methylsulfonylbutanoate?
ethyl 4-[(4-bromobenzoyl)-ethylamino]-2-methylsulfonylbutanoate has a molecular weight of 420.33 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromobenzoyl)-ethylamino]-2-methylsulfonylbutanoate is sourced from PubChem (CID 145326089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).