benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate

C17H18ClNO4S — CID 123252120

IUPACbenzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
SMILESCS(=O)(=O)c1cccc(CC(NCl)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H18ClNO4S/c1-24(21,22)15-9-5-8-14(10-15)11-16(19-18)17(20)23-12-13-6-3-2-4-7-13/h2-10,16,19H,11-12H2,1H3
InChIKeyMIPDOANLLNSJEQ-UHFFFAOYSA-N
MW367.85 g/mol
LogP2.49
Rot. Bonds7

About benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate

benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate (PubChem CID 123252120) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namebenzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
PubChem CID123252120
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Namebenzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
SMILESCS(=O)(=O)c1cccc(CC(NCl)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C17H18ClNO4S/c1-24(21,22)15-9-5-8-14(10-15)11-16(19-18)17(20)23-12-13-6-3-2-4-7-13/h2-10,16,19H,11-12H2,1H3
InChIKeyMIPDOANLLNSJEQ-UHFFFAOYSA-N
XLogP2.49
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 89402333
(2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 155323105
benzyl 3-(3-methylsulfonylphenyl)propanoate
CID 174937202
benzyl 2-[(5,7-dichloro-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)amino]-3-(3-methylsulfonylphenyl)propanoate;hydrochloride
CID 75038705
1-(3-methylsulfonylphenyl)-3-phenylmethoxypropan-2-amine
CID 123390478
(3-methylsulfonylphenyl) 2-methyl-3-phenylpropanoate
CID 174937203
2-[3,5-dichloro-4-[hydroxy-[[(2S)-3-(3-methylsulfonylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]methyl]phenyl]ethynyl-(3-methoxyphenyl)phosphinic acid
CID 146551749
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 171702916
(4-phenylphenyl)methyl 3-methylsulfonylbenzoate
CID 18155710
benzyl (2S)-2-[[5,7-dichloro-3-[2-(3-methoxyphenyl)ethyl]-1,2-benzothiazole-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoate
CID 166518756
acetic acid;(3-methylsulfonylphenyl)methanamine
CID 86081139
benzyl (2S)-2-[3-(benzenesulfonyl)propanoylamino]-4-methylpentanoate
CID 155703471

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate?
The IUPAC name of benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate (CID 123252120) is benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate.
What is the SMILES notation for benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate?
The canonical SMILES for benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate is CS(=O)(=O)c1cccc(CC(NCl)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate?
The InChIKey is MIPDOANLLNSJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-24(21,22)15-9-5-8-14(10-15)11-16(19-18)17(20)23-12-13-6-3-2-4-7-13/h2-10,16,19H,11-12H2,1H3.
What are the key properties of benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate?
benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate has a molecular weight of 367.85 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 123252120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).