1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-N-(2,3-dihydroxypropyl)methanesulfonamide

C20H34N2O4S — CID 146000039

IUPAC1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-N-(2,3-dihydroxypropyl)methanesulfonamide
SMILESCC(CC1CCCCC1)NCc1ccccc1CS(=O)(=O)NCC(O)CO
InChIInChI=1S/C20H34N2O4S/c1-16(11-17-7-3-2-4-8-17)21-12-18-9-5-6-10-19(18)15-27(25,26)22-13-20(24)14-23/h5-6,9-10,16-17,20-24H,2-4,7-8,11-15H2,1H3
InChIKeyZKCXNQZUJNQNFU-UHFFFAOYSA-N
MW398.57 g/mol
LogP1.91
Rot. Bonds11

About 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-N-(2,3-dihydroxypropyl)methanesulfonamide

1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-N-(2,3-dihydroxypropyl)methanesulfonamide (PubChem CID 146000039) has the molecular formula C20H34N2O4S and a molecular weight of 398.57 g/mol. Its IUPAC name is 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-N-(2,3-dihydroxypropyl)methanesulfonamide.

Molecular Properties

Compound Name1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-N-(2,3-dihydroxypropyl)methanesulfonamide
PubChem CID146000039
Molecular FormulaC20H34N2O4S
Molecular Weight398.57 g/mol
Exact Mass398.22
IUPAC Name1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-N-(2,3-dihydroxypropyl)methanesulfonamide
SMILESCC(CC1CCCCC1)NCc1ccccc1CS(=O)(=O)NCC(O)CO
InChIInChI=1S/C20H34N2O4S/c1-16(11-17-7-3-2-4-8-17)21-12-18-9-5-6-10-19(18)15-27(25,26)22-13-20(24)14-23/h5-6,9-10,16-17,20-24H,2-4,7-8,11-15H2,1H3
InChIKeyZKCXNQZUJNQNFU-UHFFFAOYSA-N
XLogP1.91
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonylamino]propanoate
CID 151105326
N-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-2-(4-methylcyclohexyl)acetamide
CID 161009940
2-[(1-cyclohexylpropan-2-ylamino)methyl]-N,N-dimethylaniline
CID 69154711
2-[3-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]propanoylamino]acetic acid
CID 161002918
(3S)-3-amino-1-[[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]methylsulfonyl]-5-methylhexan-2-one;dihydrochloride
CID 159904114
1-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]-2-(dimethylsulfamoylamino)benzene
CID 68948994
1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-1-propan-2-ylurea
CID 154205114
N-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]formamide
CID 89312516
2-[(1-cyclopropylpropan-2-ylamino)methyl]phenol
CID 63988689
1-[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-1-propan-2-ylthiourea
CID 89312440
1-cyclohexyl-N-[[2-(cyclopropylmethoxy)phenyl]methyl]propan-2-amine
CID 146001154
[2-[[[(2S)-1-cyclohexylpropan-2-yl]amino]methyl]phenyl]-(2-methylphenyl)sulfonylcarbamic acid;hydrochloride
CID 68948164

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-N-(2,3-dihydroxypropyl)methanesulfonamide?
The IUPAC name of 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-N-(2,3-dihydroxypropyl)methanesulfonamide (CID 146000039) is 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-N-(2,3-dihydroxypropyl)methanesulfonamide.
What is the SMILES notation for 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-N-(2,3-dihydroxypropyl)methanesulfonamide?
The canonical SMILES for 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-N-(2,3-dihydroxypropyl)methanesulfonamide is CC(CC1CCCCC1)NCc1ccccc1CS(=O)(=O)NCC(O)CO.
What is the InChIKey of 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-N-(2,3-dihydroxypropyl)methanesulfonamide?
The InChIKey is ZKCXNQZUJNQNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O4S/c1-16(11-17-7-3-2-4-8-17)21-12-18-9-5-6-10-19(18)15-27(25,26)22-13-20(24)14-23/h5-6,9-10,16-17,20-24H,2-4,7-8,11-15H2,1H3.
What are the key properties of 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-N-(2,3-dihydroxypropyl)methanesulfonamide?
1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-N-(2,3-dihydroxypropyl)methanesulfonamide has a molecular weight of 398.57 g/mol, XLogP of 1.91, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-cyclohexylpropan-2-ylamino)methyl]phenyl]-N-(2,3-dihydroxypropyl)methanesulfonamide is sourced from PubChem (CID 146000039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).