N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide

C20H30N2O4S — CID 11919996

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)N[C@@H]2CCC[C@@H](C)C2C)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H30N2O4S/c1-14-5-4-6-18(16(14)3)21-20(23)17-8-7-15(2)19(13-17)27(24,25)22-9-11-26-12-10-22/h7-8,13-14,16,18H,4-6,9-12H2,1-3H3,(H,21,23)/t14-,16?,18-/m1/s1
InChIKeyOLTBRCMQFCQBIR-OXPKRCOGSA-N
MW394.54 g/mol
LogP2.57
Rot. Bonds4

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 11919996) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
PubChem CID11919996
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)N[C@@H]2CCC[C@@H](C)C2C)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C20H30N2O4S/c1-14-5-4-6-18(16(14)3)21-20(23)17-8-7-15(2)19(13-17)27(24,25)22-9-11-26-12-10-22/h7-8,13-14,16,18H,4-6,9-12H2,1-3H3,(H,21,23)/t14-,16?,18-/m1/s1
InChIKeyOLTBRCMQFCQBIR-OXPKRCOGSA-N
XLogP2.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 41056658
N-[2-(aminomethyl)cyclopentyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 119604828
[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,2R,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 26744296
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 40635286
3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide
CID 9003730
N-cyclohexyl-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 1068516
N-(1-benzylpiperidin-4-yl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 24981031
2-cyclopropyl-2-[(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)amino]acetic acid
CID 119213875
2-methyl-N-[(1S,2S)-2-methylcyclohexyl]-5-morpholin-4-ylsulfonylbenzamide
CID 2715702
4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3668064

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide (CID 11919996) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide is Cc1ccc(C(=O)N[C@@H]2CCC[C@@H](C)C2C)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is OLTBRCMQFCQBIR-OXPKRCOGSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-14-5-4-6-18(16(14)3)21-20(23)17-8-7-15(2)19(13-17)27(24,25)22-9-11-26-12-10-22/h7-8,13-14,16,18H,4-6,9-12H2,1-3H3,(H,21,23)/t14-,16?,18-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 394.54 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 11919996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).