3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide

C19H29BrN2O5S — CID 22280882

IUPAC3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide
SMILESCN(CCO)C(=O)CCOC1CCC(N(C)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H29BrN2O5S/c1-21(12-13-23)19(24)11-14-27-17-7-5-16(6-8-17)22(2)28(25,26)18-9-3-15(20)4-10-18/h3-4,9-10,16-17,23H,5-8,11-14H2,1-2H3
InChIKeyZSOXSIICJJDWPT-UHFFFAOYSA-N
MW477.42 g/mol
LogP2.24
Rot. Bonds9

About 3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide

3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide (PubChem CID 22280882) has the molecular formula C19H29BrN2O5S and a molecular weight of 477.42 g/mol. Its IUPAC name is 3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide
PubChem CID22280882
Molecular FormulaC19H29BrN2O5S
Molecular Weight477.42 g/mol
Exact Mass476.10
IUPAC Name3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide
SMILESCN(CCO)C(=O)CCOC1CCC(N(C)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H29BrN2O5S/c1-21(12-13-23)19(24)11-14-27-17-7-5-16(6-8-17)22(2)28(25,26)18-9-3-15(20)4-10-18/h3-4,9-10,16-17,23H,5-8,11-14H2,1-2H3
InChIKeyZSOXSIICJJDWPT-UHFFFAOYSA-N
XLogP2.24
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide?
The IUPAC name of 3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide (CID 22280882) is 3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide.
What is the SMILES notation for 3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide?
The canonical SMILES for 3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide is CN(CCO)C(=O)CCOC1CCC(N(C)S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide?
The InChIKey is ZSOXSIICJJDWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN2O5S/c1-21(12-13-23)19(24)11-14-27-17-7-5-16(6-8-17)22(2)28(25,26)18-9-3-15(20)4-10-18/h3-4,9-10,16-17,23H,5-8,11-14H2,1-2H3.
What are the key properties of 3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide?
3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide has a molecular weight of 477.42 g/mol, XLogP of 2.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(2-hydroxyethyl)-N-methylpropanamide is sourced from PubChem (CID 22280882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).