S-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate

C17H19NO4S2 — CID 139607753

IUPACS-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate
SMILESCOc1ccc(SC(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H19NO4S2/c1-12-4-10-16(11-5-12)24(20,21)18-13(2)17(19)23-15-8-6-14(22-3)7-9-15/h4-11,13,18H,1-3H3/t13-/m0/s1
InChIKeyAVAVIWOMLPNDSC-ZDUSSCGKSA-N
MW365.48 g/mol
LogP2.99
Rot. Bonds6

About S-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate

S-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate (PubChem CID 139607753) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is S-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate.

Molecular Properties

Compound NameS-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate
PubChem CID139607753
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC NameS-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate
SMILESCOc1ccc(SC(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H19NO4S2/c1-12-4-10-16(11-5-12)24(20,21)18-13(2)17(19)23-15-8-6-14(22-3)7-9-15/h4-11,13,18H,1-3H3/t13-/m0/s1
InChIKeyAVAVIWOMLPNDSC-ZDUSSCGKSA-N
XLogP2.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40534613
S-phenyl (2S,3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanethioate
CID 135064734
N-(1-hydrazinyl-1-oxopropan-2-yl)-4-methoxybenzenesulfonamide
CID 3351082
N-[1,2-bis(4-methoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 101196699
(2R,3S)-3-(4-methoxyphenyl)-2-methyl-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 122378100
(2S)-N-(2,5-dimethylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 7473390
(2R)-N-(2,5-dimethylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 7473389
(2S)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 41326927
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
(2R)-N-(2,5-dimethoxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 1210914
N-[(E)-1-(4-methoxyphenyl)-2-oxopent-3-enyl]-4-methylbenzenesulfonamide
CID 101492710
(2,5-dimethylphenyl)methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928256

Frequently Asked Questions

What is the IUPAC name of S-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate?
The IUPAC name of S-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate (CID 139607753) is S-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate.
What is the SMILES notation for S-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate?
The canonical SMILES for S-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate is COc1ccc(SC(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of S-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate?
The InChIKey is AVAVIWOMLPNDSC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19NO4S2/c1-12-4-10-16(11-5-12)24(20,21)18-13(2)17(19)23-15-8-6-14(22-3)7-9-15/h4-11,13,18H,1-3H3/t13-/m0/s1.
What are the key properties of S-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate?
S-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate has a molecular weight of 365.48 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methoxyphenyl) (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate is sourced from PubChem (CID 139607753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).