N-[[5-[[[(2S)-1-hydroxybutan-2-yl]-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide

C20H30N2O4S — CID 95046153

IUPACN-[[5-[[[(2S)-1-hydroxybutan-2-yl]-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide
SMILESCC[C@@H](CO)N(Cc1ccc(CN(C)S(C)(=O)=O)o1)Cc1ccccc1C
InChIInChI=1S/C20H30N2O4S/c1-5-18(15-23)22(12-17-9-7-6-8-16(17)2)14-20-11-10-19(26-20)13-21(3)27(4,24)25/h6-11,18,23H,5,12-15H2,1-4H3/t18-/m0/s1
InChIKeyYDCIYWFOGKXOEU-SFHVURJKSA-N
MW394.54 g/mol
LogP2.75
Rot. Bonds10

About N-[[5-[[[(2S)-1-hydroxybutan-2-yl]-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide

N-[[5-[[[(2S)-1-hydroxybutan-2-yl]-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide (PubChem CID 95046153) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is N-[[5-[[[(2S)-1-hydroxybutan-2-yl]-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[[5-[[[(2S)-1-hydroxybutan-2-yl]-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide
PubChem CID95046153
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC NameN-[[5-[[[(2S)-1-hydroxybutan-2-yl]-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide
SMILESCC[C@@H](CO)N(Cc1ccc(CN(C)S(C)(=O)=O)o1)Cc1ccccc1C
InChIInChI=1S/C20H30N2O4S/c1-5-18(15-23)22(12-17-9-7-6-8-16(17)2)14-20-11-10-19(26-20)13-21(3)27(4,24)25/h6-11,18,23H,5,12-15H2,1-4H3/t18-/m0/s1
InChIKeyYDCIYWFOGKXOEU-SFHVURJKSA-N
XLogP2.75
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[5-[[[(2S)-1-hydroxybutan-2-yl]-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

2-[[1-hydroxybutan-2-yl-[(2-methylphenyl)methyl]amino]methyl]-6-methylpyridin-3-ol
CID 46982482
2-[(1-ethylpyrazol-4-yl)methyl-[(2-methylphenyl)methyl]amino]butan-1-ol
CID 46988388
N-methyl-N-[(5-methylfuran-2-yl)methyl]methanesulfonamide
CID 52524091
ethyl 4-[5-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 42750698
N-(furan-2-ylmethyl)-N-(1-hydroxybutan-2-yl)-3-(2-methylphenyl)propanamide
CID 50964980
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(2-methylphenyl)acetamide
CID 78791590
2-[methyl-[(2-methylphenyl)methyl]amino]butanamide
CID 55211748
(2S)-2-[ethyl-[(2-methylphenyl)methyl]amino]butanoic acid
CID 129401479
ethyl 2-methyl-2-[methyl-[(2-methylphenyl)methyl]amino]propanoate
CID 115128855
2-[(2-methylphenyl)methyl-methylsulfonylamino]propanoic acid
CID 82045184
[5-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 4537846
2-[methyl-[(2-methylphenyl)methyl]amino]propanoic acid
CID 61412127

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[[(2S)-1-hydroxybutan-2-yl]-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[[5-[[[(2S)-1-hydroxybutan-2-yl]-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide (CID 95046153) is N-[[5-[[[(2S)-1-hydroxybutan-2-yl]-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[[5-[[[(2S)-1-hydroxybutan-2-yl]-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[[5-[[[(2S)-1-hydroxybutan-2-yl]-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide is CC[C@@H](CO)N(Cc1ccc(CN(C)S(C)(=O)=O)o1)Cc1ccccc1C.
What is the InChIKey of N-[[5-[[[(2S)-1-hydroxybutan-2-yl]-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide?
The InChIKey is YDCIYWFOGKXOEU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-5-18(15-23)22(12-17-9-7-6-8-16(17)2)14-20-11-10-19(26-20)13-21(3)27(4,24)25/h6-11,18,23H,5,12-15H2,1-4H3/t18-/m0/s1.
What are the key properties of N-[[5-[[[(2S)-1-hydroxybutan-2-yl]-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide?
N-[[5-[[[(2S)-1-hydroxybutan-2-yl]-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide has a molecular weight of 394.54 g/mol, XLogP of 2.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[[(2S)-1-hydroxybutan-2-yl]-[(2-methylphenyl)methyl]amino]methyl]furan-2-yl]methyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 95046153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).