4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide

C22H32ClN3O5S — CID 55806225

IUPAC4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)NCCNC(=O)C3CCCCC3)ccc2Cl)CC(C)O1
InChIInChI=1S/C22H32ClN3O5S/c1-15-13-26(14-16(2)31-15)32(29,30)20-12-18(8-9-19(20)23)22(28)25-11-10-24-21(27)17-6-4-3-5-7-17/h8-9,12,15-17H,3-7,10-11,13-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyQCXMRASBXKRWLM-UHFFFAOYSA-N
MW486.03 g/mol
LogP2.56
Rot. Bonds7

About 4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide

4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (PubChem CID 55806225) has the molecular formula C22H32ClN3O5S and a molecular weight of 486.03 g/mol. Its IUPAC name is 4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
PubChem CID55806225
Molecular FormulaC22H32ClN3O5S
Molecular Weight486.03 g/mol
Exact Mass485.18
IUPAC Name4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)NCCNC(=O)C3CCCCC3)ccc2Cl)CC(C)O1
InChIInChI=1S/C22H32ClN3O5S/c1-15-13-26(14-16(2)31-15)32(29,30)20-12-18(8-9-19(20)23)22(28)25-11-10-24-21(27)17-6-4-3-5-7-17/h8-9,12,15-17H,3-7,10-11,13-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyQCXMRASBXKRWLM-UHFFFAOYSA-N
XLogP2.56
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.03
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
4-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 46525215
4-chloro-N-cyclohexyl-N-cyclopropyl-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55587399
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide
CID 55879882
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-[2-(3-methylphenoxy)ethyl]benzamide
CID 46523366
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-imidazol-1-ylpropyl)benzamide
CID 55341749
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412224
4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412227
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-piperidin-1-ylphenyl)benzamide
CID 16545821
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 46593011

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The IUPAC name of 4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (CID 55806225) is 4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is CC1CN(S(=O)(=O)c2cc(C(=O)NCCNC(=O)C3CCCCC3)ccc2Cl)CC(C)O1.
What is the InChIKey of 4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The InChIKey is QCXMRASBXKRWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O5S/c1-15-13-26(14-16(2)31-15)32(29,30)20-12-18(8-9-19(20)23)22(28)25-11-10-24-21(27)17-6-4-3-5-7-17/h8-9,12,15-17H,3-7,10-11,13-14H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of 4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide has a molecular weight of 486.03 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is sourced from PubChem (CID 55806225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).