4-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide

C23H36ClN3O4S — CID 46525215

IUPAC4-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)NCC3(N(C)C)CCCCCC3)ccc2Cl)CC(C)O1
InChIInChI=1S/C23H36ClN3O4S/c1-17-14-27(15-18(2)31-17)32(29,30)21-13-19(9-10-20(21)24)22(28)25-16-23(26(3)4)11-7-5-6-8-12-23/h9-10,13,17-18H,5-8,11-12,14-16H2,1-4H3,(H,25,28)
InChIKeyFLBLXQOTZHUEOV-UHFFFAOYSA-N
MW486.08 g/mol
LogP3.52
Rot. Bonds6

About 4-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide

4-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (PubChem CID 46525215) has the molecular formula C23H36ClN3O4S and a molecular weight of 486.08 g/mol. Its IUPAC name is 4-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
PubChem CID46525215
Molecular FormulaC23H36ClN3O4S
Molecular Weight486.08 g/mol
Exact Mass485.21
IUPAC Name4-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)NCC3(N(C)C)CCCCCC3)ccc2Cl)CC(C)O1
InChIInChI=1S/C23H36ClN3O4S/c1-17-14-27(15-18(2)31-17)32(29,30)21-13-19(9-10-20(21)24)22(28)25-16-23(26(3)4)11-7-5-6-8-12-23/h9-10,13,17-18H,5-8,11-12,14-16H2,1-4H3,(H,25,28)
InChIKeyFLBLXQOTZHUEOV-UHFFFAOYSA-N
XLogP3.52
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.08
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55806225
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-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 42917703
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-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412227
4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412224
N-(3-acetamidophenyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55335559
N-(2-anilino-3-methylbutyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55535889
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-(4-fluorophenyl)benzamide
CID 24640372

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The IUPAC name of 4-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (CID 46525215) is 4-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is CC1CN(S(=O)(=O)c2cc(C(=O)NCC3(N(C)C)CCCCCC3)ccc2Cl)CC(C)O1.
What is the InChIKey of 4-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The InChIKey is FLBLXQOTZHUEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36ClN3O4S/c1-17-14-27(15-18(2)31-17)32(29,30)21-13-19(9-10-20(21)24)22(28)25-16-23(26(3)4)11-7-5-6-8-12-23/h9-10,13,17-18H,5-8,11-12,14-16H2,1-4H3,(H,25,28).
What are the key properties of 4-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
4-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide has a molecular weight of 486.08 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is sourced from PubChem (CID 46525215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).