(1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol

C18H23NO3S — CID 11256082

IUPAC(1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H23NO3S/c1-15(18(20)16-9-5-3-6-10-16)19(2)13-14-23(21,22)17-11-7-4-8-12-17/h3-12,15,18,20H,13-14H2,1-2H3/t15-,18-/m0/s1
InChIKeyBPIPFRXNBLKHML-YJBOKZPZSA-N
MW333.45 g/mol
LogP2.51
Rot. Bonds7

About (1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol

(1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol (PubChem CID 11256082) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is (1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol
PubChem CID11256082
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name(1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)CCS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H23NO3S/c1-15(18(20)16-9-5-3-6-10-16)19(2)13-14-23(21,22)17-11-7-4-8-12-17/h3-12,15,18,20H,13-14H2,1-2H3/t15-,18-/m0/s1
InChIKeyBPIPFRXNBLKHML-YJBOKZPZSA-N
XLogP2.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-[2-[[(1S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl-methylamino]-1-phenylpropan-1-ol
CID 102595877
2-[ethyl(methyl)amino]-1-phenylpropan-1-ol
CID 10734
1-[(1-hydroxy-1-phenylpropan-2-yl)-methylamino]propan-2-one
CID 85280198
3-[2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]ethyl]benzoic acid
CID 164666862
2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid
CID 55096547
(1S,2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 3041454
(2R)-2-(dimethylamino)-1-phenylpropan-1-ol;hydrochloride
CID 163285620
N-[2-(benzenesulfonyl)ethyl]-1-(1-benzofuran-2-yl)-N-methylethanamine
CID 134001049
(1R,2S)-2-[[(2R)-2-amino-3-methylbutyl]-methylamino]-1-phenylpropan-1-ol
CID 86342127
(1R,2S)-2-[2,2-dimethoxyethyl(methyl)amino]-1-phenylpropan-1-ol
CID 102421960
2-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]acetohydrazide
CID 26416444
2-[2-(4-methylphenyl)sulfonylethylamino]-1-phenylpropan-1-ol
CID 110184970

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol?
The IUPAC name of (1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol (CID 11256082) is (1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol.
What is the SMILES notation for (1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol?
The canonical SMILES for (1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol is C[C@@H]([C@H](O)c1ccccc1)N(C)CCS(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol?
The InChIKey is BPIPFRXNBLKHML-YJBOKZPZSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-15(18(20)16-9-5-3-6-10-16)19(2)13-14-23(21,22)17-11-7-4-8-12-17/h3-12,15,18,20H,13-14H2,1-2H3/t15-,18-/m0/s1.
What are the key properties of (1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol?
(1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol has a molecular weight of 333.45 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[2-(benzenesulfonyl)ethyl-methylamino]-1-phenylpropan-1-ol is sourced from PubChem (CID 11256082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).