N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide

C21H32N2O4S — CID 98518961

IUPACN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H32N2O4S/c1-16-4-3-5-20(17(16)2)22-21(24)11-8-18-6-9-19(10-7-18)28(25,26)23-12-14-27-15-13-23/h6-7,9-10,16-17,20H,3-5,8,11-15H2,1-2H3,(H,22,24)/t16-,17+,20+/m1/s1
InChIKeyKJDMOMAEKNFMLV-UWVAXJGDSA-N
MW408.56 g/mol
LogP2.58
Rot. Bonds6

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

N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 98518961) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
PubChem CID98518961
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC NameN-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
SMILESC[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H32N2O4S/c1-16-4-3-5-20(17(16)2)22-21(24)11-8-18-6-9-19(10-7-18)28(25,26)23-12-14-27-15-13-23/h6-7,9-10,16-17,20H,3-5,8,11-15H2,1-2H3,(H,22,24)/t16-,17+,20+/m1/s1
InChIKeyKJDMOMAEKNFMLV-UWVAXJGDSA-N
XLogP2.58
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.56
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-morpholin-4-ylsulfonylphenyl)-N-piperidin-4-ylpropanamide
CID 119390011
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 41166690
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-morpholin-4-ylsulfonylphenoxy)propanamide
CID 11939287
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
CID 41070596
N-(cyclohexylmethyl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 24678012
3-(4-morpholin-4-ylsulfonylphenyl)-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 43875203
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55961209
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 55690967
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-1-methyl-4-morpholin-4-ylsulfonylpyrrole-2-carboxamide
CID 26744296
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-morpholin-4-ylsulfonylbenzoate
CID 7119219
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propanamide;hydrochloride
CID 119575626
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11932643

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The IUPAC name of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide (CID 98518961) is N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The canonical SMILES for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide is C[C@H]1[C@H](C)CCC[C@@H]1NC(=O)CCc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?
The InChIKey is KJDMOMAEKNFMLV-UWVAXJGDSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-16-4-3-5-20(17(16)2)22-21(24)11-8-18-6-9-19(10-7-18)28(25,26)23-12-14-27-15-13-23/h6-7,9-10,16-17,20H,3-5,8,11-15H2,1-2H3,(H,22,24)/t16-,17+,20+/m1/s1.
What are the key properties of N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide?
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 408.56 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(4-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 98518961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).