4-bromo-N,N-bis(2-ethoxyethyl)-2-sulfanylbenzamide

C15H22BrNO3S — CID 107033845

IUPAC4-bromo-N,N-bis(2-ethoxyethyl)-2-sulfanylbenzamide
SMILESCCOCCN(CCOCC)C(=O)c1ccc(Br)cc1S
InChIInChI=1S/C15H22BrNO3S/c1-3-19-9-7-17(8-10-20-4-2)15(18)13-6-5-12(16)11-14(13)21/h5-6,11,21H,3-4,7-10H2,1-2H3
InChIKeyKBBFEADPTZYJII-UHFFFAOYSA-N
MW376.32 g/mol
LogP3.25
Rot. Bonds9

About 4-bromo-N,N-bis(2-ethoxyethyl)-2-sulfanylbenzamide

4-bromo-N,N-bis(2-ethoxyethyl)-2-sulfanylbenzamide (PubChem CID 107033845) has the molecular formula C15H22BrNO3S and a molecular weight of 376.32 g/mol. Its IUPAC name is 4-bromo-N,N-bis(2-ethoxyethyl)-2-sulfanylbenzamide.

Molecular Properties

Compound Name4-bromo-N,N-bis(2-ethoxyethyl)-2-sulfanylbenzamide
PubChem CID107033845
Molecular FormulaC15H22BrNO3S
Molecular Weight376.32 g/mol
Exact Mass375.05
IUPAC Name4-bromo-N,N-bis(2-ethoxyethyl)-2-sulfanylbenzamide
SMILESCCOCCN(CCOCC)C(=O)c1ccc(Br)cc1S
InChIInChI=1S/C15H22BrNO3S/c1-3-19-9-7-17(8-10-20-4-2)15(18)13-6-5-12(16)11-14(13)21/h5-6,11,21H,3-4,7-10H2,1-2H3
InChIKeyKBBFEADPTZYJII-UHFFFAOYSA-N
XLogP3.25
TPSA38.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-chloro-N,N-bis(2-ethoxyethyl)benzamide
CID 82960004
4-bromo-N,N-dibutyl-2-sulfanylbenzamide
CID 107022149
4-bromo-N-(2-ethoxyethyl)-N-ethyl-2-hydroxybenzamide
CID 63692169
4-bromo-N,N-bis(3-methylbutyl)-2-sulfanylbenzamide
CID 107871654
4-bromo-N-butyl-N-ethyl-2-sulfanylbenzamide
CID 107020809
4-bromo-N-methyl-N-propyl-2-sulfanylbenzamide
CID 107022449
4-bromo-N-ethyl-N-methyl-2-sulfanylbenzamide
CID 107022327
4-bromo-N-(2-ethoxyethyl)-2-methoxy-N-methylbenzamide
CID 113296075
4-bromo-2-[[2-ethoxyethyl(ethyl)carbamoyl]amino]benzoic acid
CID 63692734
2,4-dibromo-N-[2-(2-chloroethoxy)ethyl]-N-ethylbenzamide
CID 114263894
4-bromo-N-[3-(dimethylamino)propyl]-N-methyl-2-sulfanylbenzamide
CID 107029984
5-amino-N,N-bis(2-ethoxyethyl)-2-methylbenzamide
CID 82959703

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N,N-bis(2-ethoxyethyl)-2-sulfanylbenzamide?
The IUPAC name of 4-bromo-N,N-bis(2-ethoxyethyl)-2-sulfanylbenzamide (CID 107033845) is 4-bromo-N,N-bis(2-ethoxyethyl)-2-sulfanylbenzamide.
What is the SMILES notation for 4-bromo-N,N-bis(2-ethoxyethyl)-2-sulfanylbenzamide?
The canonical SMILES for 4-bromo-N,N-bis(2-ethoxyethyl)-2-sulfanylbenzamide is CCOCCN(CCOCC)C(=O)c1ccc(Br)cc1S.
What is the InChIKey of 4-bromo-N,N-bis(2-ethoxyethyl)-2-sulfanylbenzamide?
The InChIKey is KBBFEADPTZYJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3S/c1-3-19-9-7-17(8-10-20-4-2)15(18)13-6-5-12(16)11-14(13)21/h5-6,11,21H,3-4,7-10H2,1-2H3.
What are the key properties of 4-bromo-N,N-bis(2-ethoxyethyl)-2-sulfanylbenzamide?
4-bromo-N,N-bis(2-ethoxyethyl)-2-sulfanylbenzamide has a molecular weight of 376.32 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-bis(2-ethoxyethyl)-2-sulfanylbenzamide is sourced from PubChem (CID 107033845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).