2-(3-bromophenyl)-3-[3-(2-hydroxyethylsulfonyl)-2,2-dimethylpropoxy]-N',2-dimethylpropanehydrazide

C18H29BrN2O5S — CID 171077098

IUPAC2-(3-bromophenyl)-3-[3-(2-hydroxyethylsulfonyl)-2,2-dimethylpropoxy]-N',2-dimethylpropanehydrazide
SMILESCNNC(=O)C(C)(COCC(C)(C)CS(=O)(=O)CCO)c1cccc(Br)c1
InChIInChI=1S/C18H29BrN2O5S/c1-17(2,13-27(24,25)9-8-22)11-26-12-18(3,16(23)21-20-4)14-6-5-7-15(19)10-14/h5-7,10,20,22H,8-9,11-13H2,1-4H3,(H,21,23)
InChIKeyBEZYUTAKVKGBPA-UHFFFAOYSA-N
MW465.41 g/mol
LogP1.41
Rot. Bonds11

About 2-(3-bromophenyl)-3-[3-(2-hydroxyethylsulfonyl)-2,2-dimethylpropoxy]-N',2-dimethylpropanehydrazide

2-(3-bromophenyl)-3-[3-(2-hydroxyethylsulfonyl)-2,2-dimethylpropoxy]-N',2-dimethylpropanehydrazide (PubChem CID 171077098) has the molecular formula C18H29BrN2O5S and a molecular weight of 465.41 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-[3-(2-hydroxyethylsulfonyl)-2,2-dimethylpropoxy]-N',2-dimethylpropanehydrazide.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-[3-(2-hydroxyethylsulfonyl)-2,2-dimethylpropoxy]-N',2-dimethylpropanehydrazide
PubChem CID171077098
Molecular FormulaC18H29BrN2O5S
Molecular Weight465.41 g/mol
Exact Mass464.10
IUPAC Name2-(3-bromophenyl)-3-[3-(2-hydroxyethylsulfonyl)-2,2-dimethylpropoxy]-N',2-dimethylpropanehydrazide
SMILESCNNC(=O)C(C)(COCC(C)(C)CS(=O)(=O)CCO)c1cccc(Br)c1
InChIInChI=1S/C18H29BrN2O5S/c1-17(2,13-27(24,25)9-8-22)11-26-12-18(3,16(23)21-20-4)14-6-5-7-15(19)10-14/h5-7,10,20,22H,8-9,11-13H2,1-4H3,(H,21,23)
InChIKeyBEZYUTAKVKGBPA-UHFFFAOYSA-N
XLogP1.41
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.41
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-7-(2-hydroxyethylsulfonyl)-N',2,6,6-tetramethyl-2-(3-propylphenyl)heptanehydrazide
CID 174263551
ethyl 3-[3-[7-(2-hydroxyethylsulfonyl)-2,6,6-trimethyl-1-(2-methylhydrazinyl)-1-oxoheptan-2-yl]phenyl]-2-methylpropanoate
CID 171076768
methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124
3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-sulfonamide
CID 82827332
2-(3-bromophenyl)-N-[3-(2-hydroxyethoxy)propyl]-2-methylpropanamide
CID 110022275
2-(3-bromophenyl)-2-methylpropane-1-sulfonic acid
CID 115053064
methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
CID 158531044
1-bromo-3-(3-bromophenyl)-3-methyl-4-(2-prop-2-ynoxyethoxy)butan-2-one
CID 171078696
methyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate
CID 171078312
methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate
CID 66089307
2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 119225762
methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate
CID 171076715

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-[3-(2-hydroxyethylsulfonyl)-2,2-dimethylpropoxy]-N',2-dimethylpropanehydrazide?
The IUPAC name of 2-(3-bromophenyl)-3-[3-(2-hydroxyethylsulfonyl)-2,2-dimethylpropoxy]-N',2-dimethylpropanehydrazide (CID 171077098) is 2-(3-bromophenyl)-3-[3-(2-hydroxyethylsulfonyl)-2,2-dimethylpropoxy]-N',2-dimethylpropanehydrazide.
What is the SMILES notation for 2-(3-bromophenyl)-3-[3-(2-hydroxyethylsulfonyl)-2,2-dimethylpropoxy]-N',2-dimethylpropanehydrazide?
The canonical SMILES for 2-(3-bromophenyl)-3-[3-(2-hydroxyethylsulfonyl)-2,2-dimethylpropoxy]-N',2-dimethylpropanehydrazide is CNNC(=O)C(C)(COCC(C)(C)CS(=O)(=O)CCO)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-3-[3-(2-hydroxyethylsulfonyl)-2,2-dimethylpropoxy]-N',2-dimethylpropanehydrazide?
The InChIKey is BEZYUTAKVKGBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2O5S/c1-17(2,13-27(24,25)9-8-22)11-26-12-18(3,16(23)21-20-4)14-6-5-7-15(19)10-14/h5-7,10,20,22H,8-9,11-13H2,1-4H3,(H,21,23).
What are the key properties of 2-(3-bromophenyl)-3-[3-(2-hydroxyethylsulfonyl)-2,2-dimethylpropoxy]-N',2-dimethylpropanehydrazide?
2-(3-bromophenyl)-3-[3-(2-hydroxyethylsulfonyl)-2,2-dimethylpropoxy]-N',2-dimethylpropanehydrazide has a molecular weight of 465.41 g/mol, XLogP of 1.41, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-[3-(2-hydroxyethylsulfonyl)-2,2-dimethylpropoxy]-N',2-dimethylpropanehydrazide is sourced from PubChem (CID 171077098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).