[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

C22H32N2O6S — CID 41056658

IUPAC[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N[C@@H]2CCCC(C)[C@@H]2C)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H32N2O6S/c1-15-5-4-6-19(17(15)3)23-21(25)14-30-22(26)18-8-7-16(2)20(13-18)31(27,28)24-9-11-29-12-10-24/h7-8,13,15,17,19H,4-6,9-12,14H2,1-3H3,(H,23,25)/t15?,17-,19+/m0/s1
InChIKeyHHYQTYIUMYVQDO-IYSUZNMVSA-N
MW452.57 g/mol
LogP2.11
Rot. Bonds6

About [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (PubChem CID 41056658) has the molecular formula C22H32N2O6S and a molecular weight of 452.57 g/mol. Its IUPAC name is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
PubChem CID41056658
Molecular FormulaC22H32N2O6S
Molecular Weight452.57 g/mol
Exact Mass452.20
IUPAC Name[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)N[C@@H]2CCCC(C)[C@@H]2C)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C22H32N2O6S/c1-15-5-4-6-19(17(15)3)23-21(25)14-30-22(26)18-8-7-16(2)20(13-18)31(27,28)24-9-11-29-12-10-24/h7-8,13,15,17,19H,4-6,9-12,14H2,1-3H3,(H,23,25)/t15?,17-,19+/m0/s1
InChIKeyHHYQTYIUMYVQDO-IYSUZNMVSA-N
XLogP2.11
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568502
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 41070610
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 11919996
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 23828402
[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-fluoro-3-piperidin-1-ylsulfonylbenzoate
CID 41070809
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16528945
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 41166690
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 7119219
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 41070596
(2-methoxy-2-oxoethyl) 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 16568664
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 41070587
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 5162087

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate (CID 41056658) is [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is Cc1ccc(C(=O)OCC(=O)N[C@@H]2CCCC(C)[C@@H]2C)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
The InChIKey is HHYQTYIUMYVQDO-IYSUZNMVSA-N. The full InChI is InChI=1S/C22H32N2O6S/c1-15-5-4-6-19(17(15)3)23-21(25)14-30-22(26)18-8-7-16(2)20(13-18)31(27,28)24-9-11-29-12-10-24/h7-8,13,15,17,19H,4-6,9-12,14H2,1-3H3,(H,23,25)/t15?,17-,19+/m0/s1.
What are the key properties of [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate?
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate has a molecular weight of 452.57 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 41056658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).