methyl (2R)-3-[3-(benzenesulfonamido)phenyl]-2-isocyanatopropanoate

C17H16N2O5S — CID 87829883

IUPACmethyl (2R)-3-[3-(benzenesulfonamido)phenyl]-2-isocyanatopropanoate
SMILESCOC(=O)[C@@H](Cc1cccc(NS(=O)(=O)c2ccccc2)c1)N=C=O
InChIInChI=1S/C17H16N2O5S/c1-24-17(21)16(18-12-20)11-13-6-5-7-14(10-13)19-25(22,23)15-8-3-2-4-9-15/h2-10,16,19H,11H2,1H3/t16-/m1/s1
InChIKeyPHDWOKTUKCLJQS-MRXNPFEDSA-N
MW360.39 g/mol
LogP1.91
Rot. Bonds7

About methyl (2R)-3-[3-(benzenesulfonamido)phenyl]-2-isocyanatopropanoate

methyl (2R)-3-[3-(benzenesulfonamido)phenyl]-2-isocyanatopropanoate (PubChem CID 87829883) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is methyl (2R)-3-[3-(benzenesulfonamido)phenyl]-2-isocyanatopropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[3-(benzenesulfonamido)phenyl]-2-isocyanatopropanoate
PubChem CID87829883
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Namemethyl (2R)-3-[3-(benzenesulfonamido)phenyl]-2-isocyanatopropanoate
SMILESCOC(=O)[C@@H](Cc1cccc(NS(=O)(=O)c2ccccc2)c1)N=C=O
InChIInChI=1S/C17H16N2O5S/c1-24-17(21)16(18-12-20)11-13-6-5-7-14(10-13)19-25(22,23)15-8-3-2-4-9-15/h2-10,16,19H,11H2,1H3/t16-/m1/s1
InChIKeyPHDWOKTUKCLJQS-MRXNPFEDSA-N
XLogP1.91
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze methyl (2R)-3-[3-(benzenesulfonamido)phenyl]-2-isocyanatopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-2-(benzenesulfonamido)propanoate
CID 68807586
N-(3-benzylphenyl)benzenesulfonamide
CID 3258853
N-[3-(sulfamoylmethyl)phenyl]benzenesulfonamide
CID 51097761
N-(3-propylphenyl)benzenesulfonamide
CID 71064838
N-[3-(chloromethyl)phenyl]benzenesulfonamide
CID 65033363
N-[[3-(benzenesulfonamido)phenyl]methyl]-N-methylprop-2-enamide
CID 154760114
N-[3-(methoxymethyl)phenyl]-4-(phenylsulfamoyl)benzamide
CID 32638750
N-[3-(3-aminopropyl)phenyl]benzenesulfonamide
CID 11849197
3-(benzenesulfonamido)-N-(3-methoxyphenyl)benzamide
CID 7541945
2-[3-(benzenesulfonamido)phenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
CID 10200467
N-[3-[(3S)-3-hydroxy-5-phenoxypentyl]phenyl]benzenesulfonamide
CID 175359249
2-[4-[(3-methoxyphenyl)sulfamoyl]phenyl]acetic acid
CID 69449790

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[3-(benzenesulfonamido)phenyl]-2-isocyanatopropanoate?
The IUPAC name of methyl (2R)-3-[3-(benzenesulfonamido)phenyl]-2-isocyanatopropanoate (CID 87829883) is methyl (2R)-3-[3-(benzenesulfonamido)phenyl]-2-isocyanatopropanoate.
What is the SMILES notation for methyl (2R)-3-[3-(benzenesulfonamido)phenyl]-2-isocyanatopropanoate?
The canonical SMILES for methyl (2R)-3-[3-(benzenesulfonamido)phenyl]-2-isocyanatopropanoate is COC(=O)[C@@H](Cc1cccc(NS(=O)(=O)c2ccccc2)c1)N=C=O.
What is the InChIKey of methyl (2R)-3-[3-(benzenesulfonamido)phenyl]-2-isocyanatopropanoate?
The InChIKey is PHDWOKTUKCLJQS-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-24-17(21)16(18-12-20)11-13-6-5-7-14(10-13)19-25(22,23)15-8-3-2-4-9-15/h2-10,16,19H,11H2,1H3/t16-/m1/s1.
What are the key properties of methyl (2R)-3-[3-(benzenesulfonamido)phenyl]-2-isocyanatopropanoate?
methyl (2R)-3-[3-(benzenesulfonamido)phenyl]-2-isocyanatopropanoate has a molecular weight of 360.39 g/mol, XLogP of 1.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[3-(benzenesulfonamido)phenyl]-2-isocyanatopropanoate is sourced from PubChem (CID 87829883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).