4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide

C21H32ClN3O4S — CID 55879882

IUPAC4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide
SMILESCC(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC(C)OC(C)C2)c1)CN1CCCC1
InChIInChI=1S/C21H32ClN3O4S/c1-15(12-24-8-4-5-9-24)11-23-21(26)18-6-7-19(22)20(10-18)30(27,28)25-13-16(2)29-17(3)14-25/h6-7,10,15-17H,4-5,8-9,11-14H2,1-3H3,(H,23,26)
InChIKeyCXFWPVKLBISSSS-UHFFFAOYSA-N
MW458.02 g/mol
LogP2.60
Rot. Bonds7

About 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide

4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide (PubChem CID 55879882) has the molecular formula C21H32ClN3O4S and a molecular weight of 458.02 g/mol. Its IUPAC name is 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide
PubChem CID55879882
Molecular FormulaC21H32ClN3O4S
Molecular Weight458.02 g/mol
Exact Mass457.18
IUPAC Name4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide
SMILESCC(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC(C)OC(C)C2)c1)CN1CCCC1
InChIInChI=1S/C21H32ClN3O4S/c1-15(12-24-8-4-5-9-24)11-23-21(26)18-6-7-19(22)20(10-18)30(27,28)25-13-16(2)29-17(3)14-25/h6-7,10,15-17H,4-5,8-9,11-14H2,1-3H3,(H,23,26)
InChIKeyCXFWPVKLBISSSS-UHFFFAOYSA-N
XLogP2.60
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.02
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 42917703
N-(2-anilino-3-methylbutyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55535889
4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55806225
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 55879251
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide
CID 2664064
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 46593011
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(1-methoxypropan-2-yl)benzamide
CID 18273667
4-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 46525215
4-chloro-3-[(4-ethoxyphenyl)sulfamoyl]-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide
CID 55834264
3-bromo-4-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide
CID 107999448
4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412224

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide?
The IUPAC name of 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide (CID 55879882) is 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide?
The canonical SMILES for 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide is CC(CNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CC(C)OC(C)C2)c1)CN1CCCC1.
What is the InChIKey of 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide?
The InChIKey is CXFWPVKLBISSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O4S/c1-15(12-24-8-4-5-9-24)11-23-21(26)18-6-7-19(22)20(10-18)30(27,28)25-13-16(2)29-17(3)14-25/h6-7,10,15-17H,4-5,8-9,11-14H2,1-3H3,(H,23,26).
What are the key properties of 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide?
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide has a molecular weight of 458.02 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide is sourced from PubChem (CID 55879882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).