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

C20H31BrN2O5S — CID 22280844

IUPAC3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylpropanamide
SMILESCN(CCCO)C(=O)CCOC1CCC(N(C)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H31BrN2O5S/c1-22(13-3-14-24)20(25)12-15-28-18-8-6-17(7-9-18)23(2)29(26,27)19-10-4-16(21)5-11-19/h4-5,10-11,17-18,24H,3,6-9,12-15H2,1-2H3
InChIKeyIWFLAVPDGKIRIT-UHFFFAOYSA-N
MW491.45 g/mol
LogP2.63
Rot. Bonds10

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

3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylpropanamide (PubChem CID 22280844) has the molecular formula C20H31BrN2O5S and a molecular weight of 491.45 g/mol. Its IUPAC name is 3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylpropanamide
PubChem CID22280844
Molecular FormulaC20H31BrN2O5S
Molecular Weight491.45 g/mol
Exact Mass490.11
IUPAC Name3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylpropanamide
SMILESCN(CCCO)C(=O)CCOC1CCC(N(C)S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C20H31BrN2O5S/c1-22(13-3-14-24)20(25)12-15-28-18-8-6-17(7-9-18)23(2)29(26,27)19-10-4-16(21)5-11-19/h4-5,10-11,17-18,24H,3,6-9,12-15H2,1-2H3
InChIKeyIWFLAVPDGKIRIT-UHFFFAOYSA-N
XLogP2.63
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.45
LogP ≤ 52.63
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-(3-hydroxypropyl)-N-methylpropanamide?
The IUPAC name of 3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylpropanamide (CID 22280844) is 3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylpropanamide.
What is the SMILES notation for 3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylpropanamide?
The canonical SMILES for 3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylpropanamide is CN(CCCO)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-(3-hydroxypropyl)-N-methylpropanamide?
The InChIKey is IWFLAVPDGKIRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN2O5S/c1-22(13-3-14-24)20(25)12-15-28-18-8-6-17(7-9-18)23(2)29(26,27)19-10-4-16(21)5-11-19/h4-5,10-11,17-18,24H,3,6-9,12-15H2,1-2H3.
What are the key properties of 3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylpropanamide?
3-[4-[(4-bromophenyl)sulfonyl-methylamino]cyclohexyl]oxy-N-(3-hydroxypropyl)-N-methylpropanamide has a molecular weight of 491.45 g/mol, XLogP of 2.63, 10 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-(3-hydroxypropyl)-N-methylpropanamide is sourced from PubChem (CID 22280844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).