[4-[(1S)-2-[(2-chloroacetyl)-[(1S)-1-phenylethyl]amino]-1-hydroxyethyl]phenyl] methanesulfonate

C19H22ClNO5S — CID 87367399

IUPAC[4-[(1S)-2-[(2-chloroacetyl)-[(1S)-1-phenylethyl]amino]-1-hydroxyethyl]phenyl] methanesulfonate
SMILESC[C@@H](c1ccccc1)N(C[C@@H](O)c1ccc(OS(C)(=O)=O)cc1)C(=O)CCl
InChIInChI=1S/C19H22ClNO5S/c1-14(15-6-4-3-5-7-15)21(19(23)12-20)13-18(22)16-8-10-17(11-9-16)26-27(2,24)25/h3-11,14,18,22H,12-13H2,1-2H3/t14-,18+/m0/s1
InChIKeyUGQVSHMJMCOLCI-KBXCAEBGSA-N
MW411.91 g/mol
LogP2.89
Rot. Bonds8

About [4-[(1S)-2-[(2-chloroacetyl)-[(1S)-1-phenylethyl]amino]-1-hydroxyethyl]phenyl] methanesulfonate

[4-[(1S)-2-[(2-chloroacetyl)-[(1S)-1-phenylethyl]amino]-1-hydroxyethyl]phenyl] methanesulfonate (PubChem CID 87367399) has the molecular formula C19H22ClNO5S and a molecular weight of 411.91 g/mol. Its IUPAC name is [4-[(1S)-2-[(2-chloroacetyl)-[(1S)-1-phenylethyl]amino]-1-hydroxyethyl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[4-[(1S)-2-[(2-chloroacetyl)-[(1S)-1-phenylethyl]amino]-1-hydroxyethyl]phenyl] methanesulfonate
PubChem CID87367399
Molecular FormulaC19H22ClNO5S
Molecular Weight411.91 g/mol
Exact Mass411.09
IUPAC Name[4-[(1S)-2-[(2-chloroacetyl)-[(1S)-1-phenylethyl]amino]-1-hydroxyethyl]phenyl] methanesulfonate
SMILESC[C@@H](c1ccccc1)N(C[C@@H](O)c1ccc(OS(C)(=O)=O)cc1)C(=O)CCl
InChIInChI=1S/C19H22ClNO5S/c1-14(15-6-4-3-5-7-15)21(19(23)12-20)13-18(22)16-8-10-17(11-9-16)26-27(2,24)25/h3-11,14,18,22H,12-13H2,1-2H3/t14-,18+/m0/s1
InChIKeyUGQVSHMJMCOLCI-KBXCAEBGSA-N
XLogP2.89
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(1-phenylethyl)-N-propan-2-ylacetamide
CID 117059844
2-chloro-N-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]-N-propan-2-ylacetamide
CID 125463838
[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate
CID 91353118
[3-[[[(2R)-butan-2-yl]-(2-chloroacetyl)amino]methyl]phenyl] methanesulfonate
CID 7127056
[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4167850
ethyl 2-(4-methylsulfonyloxyphenyl)propanoate
CID 87441895
3-methyl-2-(4-methylsulfonyloxyphenyl)butanoic acid
CID 23034431
[4-[[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046632
methyl (2R)-2-[(2-chloroacetyl)-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate
CID 139647175
[4-(1-amino-1-oxopropan-2-yl)phenyl] methanesulfonate;benzoic acid
CID 175476090
N-(2-hydroxy-2-phenylethyl)-N-propan-2-ylnitrous amide
CID 14194446
2-chloroethyl(1-phenylethyl)carbamic acid
CID 57362032

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-2-[(2-chloroacetyl)-[(1S)-1-phenylethyl]amino]-1-hydroxyethyl]phenyl] methanesulfonate?
The IUPAC name of [4-[(1S)-2-[(2-chloroacetyl)-[(1S)-1-phenylethyl]amino]-1-hydroxyethyl]phenyl] methanesulfonate (CID 87367399) is [4-[(1S)-2-[(2-chloroacetyl)-[(1S)-1-phenylethyl]amino]-1-hydroxyethyl]phenyl] methanesulfonate.
What is the SMILES notation for [4-[(1S)-2-[(2-chloroacetyl)-[(1S)-1-phenylethyl]amino]-1-hydroxyethyl]phenyl] methanesulfonate?
The canonical SMILES for [4-[(1S)-2-[(2-chloroacetyl)-[(1S)-1-phenylethyl]amino]-1-hydroxyethyl]phenyl] methanesulfonate is C[C@@H](c1ccccc1)N(C[C@@H](O)c1ccc(OS(C)(=O)=O)cc1)C(=O)CCl.
What is the InChIKey of [4-[(1S)-2-[(2-chloroacetyl)-[(1S)-1-phenylethyl]amino]-1-hydroxyethyl]phenyl] methanesulfonate?
The InChIKey is UGQVSHMJMCOLCI-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H22ClNO5S/c1-14(15-6-4-3-5-7-15)21(19(23)12-20)13-18(22)16-8-10-17(11-9-16)26-27(2,24)25/h3-11,14,18,22H,12-13H2,1-2H3/t14-,18+/m0/s1.
What are the key properties of [4-[(1S)-2-[(2-chloroacetyl)-[(1S)-1-phenylethyl]amino]-1-hydroxyethyl]phenyl] methanesulfonate?
[4-[(1S)-2-[(2-chloroacetyl)-[(1S)-1-phenylethyl]amino]-1-hydroxyethyl]phenyl] methanesulfonate has a molecular weight of 411.91 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-2-[(2-chloroacetyl)-[(1S)-1-phenylethyl]amino]-1-hydroxyethyl]phenyl] methanesulfonate is sourced from PubChem (CID 87367399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).