(3S)-3-amino-1-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-5-methylhexan-2-one;dihydrochloride

C24H42Cl2N2O3S — CID 159904114

IUPAC(3S)-3-amino-1-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-5-methylhexan-2-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)CS(=O)(=O)Cc1ccccc1CNC(C)CC1CCCCC1.Cl.Cl
InChIInChI=1S/C24H40N2O3S.2ClH/c1-18(2)13-23(25)24(27)17-30(28,29)16-22-12-8-7-11-21(22)15-26-19(3)14-20-9-5-4-6-10-20;;/h7-8,11-12,18-20,23,26H,4-6,9-10,13-17,25H2,1-3H3;2*1H/t19?,23-;;/m0../s1
InChIKeyTZFOWVQQNDFTOV-NNGCCMNPSA-N
MW509.58 g/mol
LogP4.84
Rot. Bonds12

About (3S)-3-amino-1-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-5-methylhexan-2-one;dihydrochloride

(3S)-3-amino-1-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-5-methylhexan-2-one;dihydrochloride (PubChem CID 159904114) has the molecular formula C24H42Cl2N2O3S and a molecular weight of 509.58 g/mol. Its IUPAC name is (3S)-3-amino-1-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-5-methylhexan-2-one;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-1-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-5-methylhexan-2-one;dihydrochloride
PubChem CID159904114
Molecular FormulaC24H42Cl2N2O3S
Molecular Weight509.58 g/mol
Exact Mass508.23
IUPAC Name(3S)-3-amino-1-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-5-methylhexan-2-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)CS(=O)(=O)Cc1ccccc1CNC(C)CC1CCCCC1.Cl.Cl
InChIInChI=1S/C24H40N2O3S.2ClH/c1-18(2)13-23(25)24(27)17-30(28,29)16-22-12-8-7-11-21(22)15-26-19(3)14-20-9-5-4-6-10-20;;/h7-8,11-12,18-20,23,26H,4-6,9-10,13-17,25H2,1-3H3;2*1H/t19?,23-;;/m0../s1
InChIKeyTZFOWVQQNDFTOV-NNGCCMNPSA-N
XLogP4.84
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.58
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-1-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-5-methylhexan-2-one;dihydrochloride with MolForge

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Related Compounds

methyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate
CID 151105326
2-[3-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]propanoylamino]acetic acid
CID 161002918
1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1-propan-2-ylurea
CID 154205114
1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-N-(2,3-dihydroxypropyl)methanesulfonamide
CID 146000039
N-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-2-(4-methylcyclohexyl)acetamide
CID 161009940
[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-(2-methylphenyl)sulfonylcarbamic acid;hydrochloride
CID 68948164
2-[(1-cyclohexylpropan-2-ylamino)methyl]-N,N-dimethylaniline
CID 69154711
1-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-propan-2-ylthiourea
CID 89312440
[4-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]sulfamoyl]phenyl]urea
CID 71147587
1-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]-2-(dimethylsulfamoylamino)benzene
CID 68948994
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]formamide
CID 89312516
2-[(1-cyclopropylpropan-2-ylamino)methyl]phenol
CID 63988689

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-5-methylhexan-2-one;dihydrochloride?
The IUPAC name of (3S)-3-amino-1-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-5-methylhexan-2-one;dihydrochloride (CID 159904114) is (3S)-3-amino-1-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-5-methylhexan-2-one;dihydrochloride.
What is the SMILES notation for (3S)-3-amino-1-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-5-methylhexan-2-one;dihydrochloride?
The canonical SMILES for (3S)-3-amino-1-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-5-methylhexan-2-one;dihydrochloride is CC(C)C[C@H](N)C(=O)CS(=O)(=O)Cc1ccccc1CNC(C)CC1CCCCC1.Cl.Cl.
What is the InChIKey of (3S)-3-amino-1-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-5-methylhexan-2-one;dihydrochloride?
The InChIKey is TZFOWVQQNDFTOV-NNGCCMNPSA-N. The full InChI is InChI=1S/C24H40N2O3S.2ClH/c1-18(2)13-23(25)24(27)17-30(28,29)16-22-12-8-7-11-21(22)15-26-19(3)14-20-9-5-4-6-10-20;;/h7-8,11-12,18-20,23,26H,4-6,9-10,13-17,25H2,1-3H3;2*1H/t19?,23-;;/m0../s1.
What are the key properties of (3S)-3-amino-1-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-5-methylhexan-2-one;dihydrochloride?
(3S)-3-amino-1-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-5-methylhexan-2-one;dihydrochloride has a molecular weight of 509.58 g/mol, XLogP of 4.84, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-5-methylhexan-2-one;dihydrochloride is sourced from PubChem (CID 159904114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).