2-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylacetamide

C19H29BrN2O5S — CID 22280865

IUPAC2-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylacetamide
SMILESCN(CCCO)C(=O)COC1CCC(N(C)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H29BrN2O5S/c1-21(12-3-13-23)19(24)14-27-17-8-6-16(7-9-17)22(2)28(25,26)18-10-4-15(20)5-11-18/h4-5,10-11,16-17,23H,3,6-9,12-14H2,1-2H3
InChIKeyKQCQXAKBEZPVGY-UHFFFAOYSA-N
MW477.42 g/mol
LogP2.24
Rot. Bonds9

About 2-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylacetamide

2-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylacetamide (PubChem CID 22280865) has the molecular formula C19H29BrN2O5S and a molecular weight of 477.42 g/mol. Its IUPAC name is 2-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylacetamide
PubChem CID22280865
Molecular FormulaC19H29BrN2O5S
Molecular Weight477.42 g/mol
Exact Mass476.10
IUPAC Name2-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylacetamide
SMILESCN(CCCO)C(=O)COC1CCC(N(C)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C19H29BrN2O5S/c1-21(12-3-13-23)19(24)14-27-17-8-6-16(7-9-17)22(2)28(25,26)18-10-4-15(20)5-11-18/h4-5,10-11,16-17,23H,3,6-9,12-14H2,1-2H3
InChIKeyKQCQXAKBEZPVGY-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 2-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylacetamide?
The IUPAC name of 2-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylacetamide (CID 22280865) is 2-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylacetamide.
What is the SMILES notation for 2-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylacetamide?
The canonical SMILES for 2-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylacetamide is CN(CCCO)C(=O)COC1CCC(N(C)S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 2-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylacetamide?
The InChIKey is KQCQXAKBEZPVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN2O5S/c1-21(12-3-13-23)19(24)14-27-17-8-6-16(7-9-17)22(2)28(25,26)18-10-4-15(20)5-11-18/h4-5,10-11,16-17,23H,3,6-9,12-14H2,1-2H3.
What are the key properties of 2-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylacetamide?
2-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylacetamide 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 2-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylacetamide is sourced from PubChem (CID 22280865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).