(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide

C18H29N3O3S2 — CID 11924879

IUPAC(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N(C)C)cn1
InChIInChI=1S/C18H29N3O3S2/c1-12-7-6-8-16(13(12)2)20-18(22)14(3)25-17-10-9-15(11-19-17)26(23,24)21(4)5/h9-14,16H,6-8H2,1-5H3,(H,20,22)/t12-,13+,14+,16+/m0/s1
InChIKeyQEAUWLZVUASABW-DSJMHWKBSA-N
MW399.58 g/mol
LogP2.75
Rot. Bonds6

About (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide

(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide (PubChem CID 11924879) has the molecular formula C18H29N3O3S2 and a molecular weight of 399.58 g/mol. Its IUPAC name is (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide
PubChem CID11924879
Molecular FormulaC18H29N3O3S2
Molecular Weight399.58 g/mol
Exact Mass399.17
IUPAC Name(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N(C)C)cn1
InChIInChI=1S/C18H29N3O3S2/c1-12-7-6-8-16(13(12)2)20-18(22)14(3)25-17-10-9-15(11-19-17)26(23,24)21(4)5/h9-14,16H,6-8H2,1-5H3,(H,20,22)/t12-,13+,14+,16+/m0/s1
InChIKeyQEAUWLZVUASABW-DSJMHWKBSA-N
XLogP2.75
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.58
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide with MolForge

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Related Compounds

(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide
CID 11924878
2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 103602501
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 4-(dimethylsulfamoyl)benzoate
CID 11938444
N-(2,3-dimethylcyclohexyl)-4-(dimethylsulfamoyl)benzamide
CID 17388431
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(dimethylsulfamoyl)benzamide
CID 26797148
(2R)-2-[[5-[cyclohexyl(methyl)sulfamoyl]-2-pyridinyl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7774961
2-[[5-[cyclohexyl(methyl)sulfamoyl]-2-pyridinyl]sulfanyl]-N-prop-2-enylpropanamide
CID 42894237
N-[(2-chlorophenyl)methyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide
CID 45351660
(2S)-N-cyclopentyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]propanamide
CID 7778984
(2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 100846391
2-[[(2R)-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanoyl]amino]thiophene-3-carboxamide
CID 27968977
(2S)-N-cyclopentyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]propanamide
CID 7561729

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide (CID 11924879) is (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N(C)C)cn1.
What is the InChIKey of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide?
The InChIKey is QEAUWLZVUASABW-DSJMHWKBSA-N. The full InChI is InChI=1S/C18H29N3O3S2/c1-12-7-6-8-16(13(12)2)20-18(22)14(3)25-17-10-9-15(11-19-17)26(23,24)21(4)5/h9-14,16H,6-8H2,1-5H3,(H,20,22)/t12-,13+,14+,16+/m0/s1.
What are the key properties of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide?
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide has a molecular weight of 399.58 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[[5-(dimethylsulfamoyl)-2-pyridinyl]sulfanyl]propanamide is sourced from PubChem (CID 11924879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).