N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide

C21H32N2O4S — CID 129376632

IUPACN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
SMILESC[C@H]1[C@@H](C)CCC[C@H]1NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1
InChIInChI=1S/C21H32N2O4S/c1-14-7-5-10-20(17(14)4)22-21(24)18-8-6-9-19(11-18)28(25,26)23-12-15(2)27-16(3)13-23/h6,8-9,11,14-17,20H,5,7,10,12-13H2,1-4H3,(H,22,24)/t14-,15+,16+,17-,20+/m0/s1
InChIKeyVQDDBDIDHFCTEY-HAJKQMQPSA-N
MW408.56 g/mol
LogP3.04
Rot. Bonds4

About N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide

N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide (PubChem CID 129376632) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
PubChem CID129376632
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC NameN-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
SMILESC[C@H]1[C@@H](C)CCC[C@H]1NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1
InChIInChI=1S/C21H32N2O4S/c1-14-7-5-10-20(17(14)4)22-21(24)18-8-6-9-19(11-18)28(25,26)23-12-15(2)27-16(3)13-23/h6,8-9,11,14-17,20H,5,7,10,12-13H2,1-4H3,(H,22,24)/t14-,15+,16+,17-,20+/m0/s1
InChIKeyVQDDBDIDHFCTEY-HAJKQMQPSA-N
XLogP3.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide with MolForge

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Related Compounds

[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 25426326
N-[2-(aminomethyl)cyclopentyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
CID 119603567
N-cyclopropyl-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26693977
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 26058274
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(2-hydroxyethyl)benzamide
CID 2330706
N-(4-acetylphenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40790972
N-(3,5-dichlorophenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 17432441
N-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26087542
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 98399060
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 99848693
1-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]propan-1-one
CID 60872098

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The IUPAC name of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide (CID 129376632) is N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide.
What is the SMILES notation for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The canonical SMILES for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide is C[C@H]1[C@@H](C)CCC[C@H]1NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)c1.
What is the InChIKey of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
The InChIKey is VQDDBDIDHFCTEY-HAJKQMQPSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-14-7-5-10-20(17(14)4)22-21(24)18-8-6-9-19(11-18)28(25,26)23-12-15(2)27-16(3)13-23/h6,8-9,11,14-17,20H,5,7,10,12-13H2,1-4H3,(H,22,24)/t14-,15+,16+,17-,20+/m0/s1.
What are the key properties of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide?
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide has a molecular weight of 408.56 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide is sourced from PubChem (CID 129376632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).