2-bromo-N-[2-[3-hydroxy-2-[[3-(methanesulfonamido)phenyl]methoxy]phenyl]ethyl]acetamide

C18H21BrN2O5S — CID 141028536

IUPAC2-bromo-N-[2-[3-hydroxy-2-[[3-(methanesulfonamido)phenyl]methoxy]phenyl]ethyl]acetamide
SMILESCS(=O)(=O)Nc1cccc(COc2c(O)cccc2CCNC(=O)CBr)c1
InChIInChI=1S/C18H21BrN2O5S/c1-27(24,25)21-15-6-2-4-13(10-15)12-26-18-14(5-3-7-16(18)22)8-9-20-17(23)11-19/h2-7,10,21-22H,8-9,11-12H2,1H3,(H,20,23)
InChIKeyVNBUYHSZMOQECU-UHFFFAOYSA-N
MW457.35 g/mol
LogP2.40
Rot. Bonds9

About 2-bromo-N-[2-[3-hydroxy-2-[[3-(methanesulfonamido)phenyl]methoxy]phenyl]ethyl]acetamide

2-bromo-N-[2-[3-hydroxy-2-[[3-(methanesulfonamido)phenyl]methoxy]phenyl]ethyl]acetamide (PubChem CID 141028536) has the molecular formula C18H21BrN2O5S and a molecular weight of 457.35 g/mol. Its IUPAC name is 2-bromo-N-[2-[3-hydroxy-2-[[3-(methanesulfonamido)phenyl]methoxy]phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[2-[3-hydroxy-2-[[3-(methanesulfonamido)phenyl]methoxy]phenyl]ethyl]acetamide
PubChem CID141028536
Molecular FormulaC18H21BrN2O5S
Molecular Weight457.35 g/mol
Exact Mass456.04
IUPAC Name2-bromo-N-[2-[3-hydroxy-2-[[3-(methanesulfonamido)phenyl]methoxy]phenyl]ethyl]acetamide
SMILESCS(=O)(=O)Nc1cccc(COc2c(O)cccc2CCNC(=O)CBr)c1
InChIInChI=1S/C18H21BrN2O5S/c1-27(24,25)21-15-6-2-4-13(10-15)12-26-18-14(5-3-7-16(18)22)8-9-20-17(23)11-19/h2-7,10,21-22H,8-9,11-12H2,1H3,(H,20,23)
InChIKeyVNBUYHSZMOQECU-UHFFFAOYSA-N
XLogP2.40
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]acetic acid
CID 119350188
2-bromo-N-[2-[4-chloro-2-hydroxy-3-(methanesulfonamido)phenyl]ethyl]acetamide
CID 70116616
N-[2-(3-chlorophenyl)ethyl]-3-(methanesulfonamido)benzamide
CID 18114724
(2R)-2-amino-N-[[3-(methanesulfonamido)phenyl]methyl]propanamide
CID 119277174
2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid
CID 119348801
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(methanesulfonamido)benzoate
CID 18091178
N-[3-acetyl-2-[(3-bromophenyl)methoxy]phenyl]methanesulfonamide
CID 22499216
N-[3-(aminomethyl)phenyl]methanesulfonamide
CID 10495443
N-(3-ethyl-2-phenylmethoxyphenyl)methanesulfonamide
CID 67638767
N-[3-(3-oxopropyl)phenyl]methanesulfonamide
CID 57444373
1-[[3-(methanesulfonamido)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 16608876
N-[3-[(3-hydroxyphenyl)methylamino]phenyl]methanesulfonamide
CID 28731454

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-[3-hydroxy-2-[[3-(methanesulfonamido)phenyl]methoxy]phenyl]ethyl]acetamide?
The IUPAC name of 2-bromo-N-[2-[3-hydroxy-2-[[3-(methanesulfonamido)phenyl]methoxy]phenyl]ethyl]acetamide (CID 141028536) is 2-bromo-N-[2-[3-hydroxy-2-[[3-(methanesulfonamido)phenyl]methoxy]phenyl]ethyl]acetamide.
What is the SMILES notation for 2-bromo-N-[2-[3-hydroxy-2-[[3-(methanesulfonamido)phenyl]methoxy]phenyl]ethyl]acetamide?
The canonical SMILES for 2-bromo-N-[2-[3-hydroxy-2-[[3-(methanesulfonamido)phenyl]methoxy]phenyl]ethyl]acetamide is CS(=O)(=O)Nc1cccc(COc2c(O)cccc2CCNC(=O)CBr)c1.
What is the InChIKey of 2-bromo-N-[2-[3-hydroxy-2-[[3-(methanesulfonamido)phenyl]methoxy]phenyl]ethyl]acetamide?
The InChIKey is VNBUYHSZMOQECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O5S/c1-27(24,25)21-15-6-2-4-13(10-15)12-26-18-14(5-3-7-16(18)22)8-9-20-17(23)11-19/h2-7,10,21-22H,8-9,11-12H2,1H3,(H,20,23).
What are the key properties of 2-bromo-N-[2-[3-hydroxy-2-[[3-(methanesulfonamido)phenyl]methoxy]phenyl]ethyl]acetamide?
2-bromo-N-[2-[3-hydroxy-2-[[3-(methanesulfonamido)phenyl]methoxy]phenyl]ethyl]acetamide has a molecular weight of 457.35 g/mol, XLogP of 2.40, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-[3-hydroxy-2-[[3-(methanesulfonamido)phenyl]methoxy]phenyl]ethyl]acetamide is sourced from PubChem (CID 141028536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).