(2S)-1-[[(1S,2S,4R)-2,4-dimethylcyclohexyl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol

C15H25NO3S2 — CID 129446255

IUPAC(2S)-1-[[(1S,2S,4R)-2,4-dimethylcyclohexyl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol
SMILESC[C@@H]1CC[C@H](NC[C@H](O)CS(=O)(=O)c2cccs2)[C@@H](C)C1
InChIInChI=1S/C15H25NO3S2/c1-11-5-6-14(12(2)8-11)16-9-13(17)10-21(18,19)15-4-3-7-20-15/h3-4,7,11-14,16-17H,5-6,8-10H2,1-2H3/t11-,12+,13+,14+/m1/s1
InChIKeyQJXQHCILHPDXAM-RFGFWPKPSA-N
MW331.50 g/mol
LogP2.30
Rot. Bonds6

About (2S)-1-[[(1S,2S,4R)-2,4-dimethylcyclohexyl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol

(2S)-1-[[(1S,2S,4R)-2,4-dimethylcyclohexyl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol (PubChem CID 129446255) has the molecular formula C15H25NO3S2 and a molecular weight of 331.50 g/mol. Its IUPAC name is (2S)-1-[[(1S,2S,4R)-2,4-dimethylcyclohexyl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(1S,2S,4R)-2,4-dimethylcyclohexyl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol
PubChem CID129446255
Molecular FormulaC15H25NO3S2
Molecular Weight331.50 g/mol
Exact Mass331.13
IUPAC Name(2S)-1-[[(1S,2S,4R)-2,4-dimethylcyclohexyl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol
SMILESC[C@@H]1CC[C@H](NC[C@H](O)CS(=O)(=O)c2cccs2)[C@@H](C)C1
InChIInChI=1S/C15H25NO3S2/c1-11-5-6-14(12(2)8-11)16-9-13(17)10-21(18,19)15-4-3-7-20-15/h3-4,7,11-14,16-17H,5-6,8-10H2,1-2H3/t11-,12+,13+,14+/m1/s1
InChIKeyQJXQHCILHPDXAM-RFGFWPKPSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[[(1S,2S,4R)-2,4-dimethylcyclohexyl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol with MolForge

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Related Compounds

(2R)-1-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol
CID 97107782
2,4-dimethyl-N-(1-thiophen-2-ylpropyl)cyclohexan-1-amine
CID 63995673
2-[(2,4-dimethylcyclohexyl)carbamoylamino]-2-thiophen-2-ylacetic acid
CID 115285564
N-ethyl-3,5-dimethyl-2-thiophen-2-ylsulfonylcyclohexan-1-amine
CID 64753066
2-amino-N-(2,4-dimethylcyclohexyl)-2-thiophen-2-ylacetamide
CID 115287324
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-hydroxy-3-thiophen-2-ylsulfonylpropyl)guanidine;hydroiodide
CID 109437094
N-(3-methylcyclopentyl)-3-(thiophen-2-ylsulfonylamino)propanamide
CID 114550202
methyl 2-[[(2,4-dimethylcyclohexyl)amino]methyl]benzoate
CID 63995434
3,3-dimethyl-1-thiophen-2-ylsulfonylbutan-2-amine
CID 64646199
2-[2-(bromomethyl)pentylsulfonyl]thiophene
CID 65014082
ethyl 3-[(2,4-dimethylcyclohexyl)amino]-2-methylpropanoate
CID 63995099
1-[4-(aminomethyl)phenoxy]-3-thiophen-2-ylsulfonylpropan-2-ol
CID 64698405

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(1S,2S,4R)-2,4-dimethylcyclohexyl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol?
The IUPAC name of (2S)-1-[[(1S,2S,4R)-2,4-dimethylcyclohexyl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol (CID 129446255) is (2S)-1-[[(1S,2S,4R)-2,4-dimethylcyclohexyl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol.
What is the SMILES notation for (2S)-1-[[(1S,2S,4R)-2,4-dimethylcyclohexyl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol?
The canonical SMILES for (2S)-1-[[(1S,2S,4R)-2,4-dimethylcyclohexyl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol is C[C@@H]1CC[C@H](NC[C@H](O)CS(=O)(=O)c2cccs2)[C@@H](C)C1.
What is the InChIKey of (2S)-1-[[(1S,2S,4R)-2,4-dimethylcyclohexyl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol?
The InChIKey is QJXQHCILHPDXAM-RFGFWPKPSA-N. The full InChI is InChI=1S/C15H25NO3S2/c1-11-5-6-14(12(2)8-11)16-9-13(17)10-21(18,19)15-4-3-7-20-15/h3-4,7,11-14,16-17H,5-6,8-10H2,1-2H3/t11-,12+,13+,14+/m1/s1.
What are the key properties of (2S)-1-[[(1S,2S,4R)-2,4-dimethylcyclohexyl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol?
(2S)-1-[[(1S,2S,4R)-2,4-dimethylcyclohexyl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol has a molecular weight of 331.50 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(1S,2S,4R)-2,4-dimethylcyclohexyl]amino]-3-thiophen-2-ylsulfonylpropan-2-ol is sourced from PubChem (CID 129446255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).