[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-(2-methylphenyl)sulfonylcarbamic acid;hydrochloride

C24H33ClN2O4S — CID 68948164

IUPAC[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-(2-methylphenyl)sulfonylcarbamic acid;hydrochloride
SMILESCc1ccccc1S(=O)(=O)N(C(=O)O)c1ccccc1CN[C@@H](C)CC1CCCCC1.Cl
InChIInChI=1S/C24H32N2O4S.ClH/c1-18-10-6-9-15-23(18)31(29,30)26(24(27)28)22-14-8-7-13-21(22)17-25-19(2)16-20-11-4-3-5-12-20;/h6-10,13-15,19-20,25H,3-5,11-12,16-17H2,1-2H3,(H,27,28);1H/t19-;/m0./s1
InChIKeyCXFZJVKFPSQEHA-FYZYNONXSA-N
MW481.06 g/mol
LogP5.74
Rot. Bonds8

About [2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-(2-methylphenyl)sulfonylcarbamic acid;hydrochloride

[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-(2-methylphenyl)sulfonylcarbamic acid;hydrochloride (PubChem CID 68948164) has the molecular formula C24H33ClN2O4S and a molecular weight of 481.06 g/mol. Its IUPAC name is [2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-(2-methylphenyl)sulfonylcarbamic acid;hydrochloride.

Molecular Properties

Compound Name[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-(2-methylphenyl)sulfonylcarbamic acid;hydrochloride
PubChem CID68948164
Molecular FormulaC24H33ClN2O4S
Molecular Weight481.06 g/mol
Exact Mass480.18
IUPAC Name[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-(2-methylphenyl)sulfonylcarbamic acid;hydrochloride
SMILESCc1ccccc1S(=O)(=O)N(C(=O)O)c1ccccc1CN[C@@H](C)CC1CCCCC1.Cl
InChIInChI=1S/C24H32N2O4S.ClH/c1-18-10-6-9-15-23(18)31(29,30)26(24(27)28)22-14-8-7-13-21(22)17-25-19(2)16-20-11-4-3-5-12-20;/h6-10,13-15,19-20,25H,3-5,11-12,16-17H2,1-2H3,(H,27,28);1H/t19-;/m0./s1
InChIKeyCXFZJVKFPSQEHA-FYZYNONXSA-N
XLogP5.74
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.06
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-(2-methylphenyl)sulfonylcarbamic acid;hydrochloride?
The IUPAC name of [2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-(2-methylphenyl)sulfonylcarbamic acid;hydrochloride (CID 68948164) is [2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-(2-methylphenyl)sulfonylcarbamic acid;hydrochloride.
What is the SMILES notation for [2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-(2-methylphenyl)sulfonylcarbamic acid;hydrochloride?
The canonical SMILES for [2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-(2-methylphenyl)sulfonylcarbamic acid;hydrochloride is Cc1ccccc1S(=O)(=O)N(C(=O)O)c1ccccc1CN[C@@H](C)CC1CCCCC1.Cl.
What is the InChIKey of [2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-(2-methylphenyl)sulfonylcarbamic acid;hydrochloride?
The InChIKey is CXFZJVKFPSQEHA-FYZYNONXSA-N. The full InChI is InChI=1S/C24H32N2O4S.ClH/c1-18-10-6-9-15-23(18)31(29,30)26(24(27)28)22-14-8-7-13-21(22)17-25-19(2)16-20-11-4-3-5-12-20;/h6-10,13-15,19-20,25H,3-5,11-12,16-17H2,1-2H3,(H,27,28);1H/t19-;/m0./s1.
What are the key properties of [2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-(2-methylphenyl)sulfonylcarbamic acid;hydrochloride?
[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-(2-methylphenyl)sulfonylcarbamic acid;hydrochloride has a molecular weight of 481.06 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-(2-methylphenyl)sulfonylcarbamic acid;hydrochloride is sourced from PubChem (CID 68948164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).