S-[2-[2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate

C27H29N3O6S2 — CID 139759607

IUPACS-[2-[2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccc(O)cc2)C(=O)NCCNC(=O)CSC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H29N3O6S2/c1-19-7-13-23(14-8-19)38(35,36)30-24(17-20-9-11-22(31)12-10-20)26(33)29-16-15-28-25(32)18-37-27(34)21-5-3-2-4-6-21/h2-14,24,30-31H,15-18H2,1H3,(H,28,32)(H,29,33)
InChIKeyZUAXVCJLPQZMFL-UHFFFAOYSA-N
MW555.68 g/mol
LogP2.40
Rot. Bonds12

About S-[2-[2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate

S-[2-[2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate (PubChem CID 139759607) has the molecular formula C27H29N3O6S2 and a molecular weight of 555.68 g/mol. Its IUPAC name is S-[2-[2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-[2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate
PubChem CID139759607
Molecular FormulaC27H29N3O6S2
Molecular Weight555.68 g/mol
Exact Mass555.15
IUPAC NameS-[2-[2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate
SMILESCc1ccc(S(=O)(=O)NC(Cc2ccc(O)cc2)C(=O)NCCNC(=O)CSC(=O)c2ccccc2)cc1
InChIInChI=1S/C27H29N3O6S2/c1-19-7-13-23(14-8-19)38(35,36)30-24(17-20-9-11-22(31)12-10-20)26(33)29-16-15-28-25(32)18-37-27(34)21-5-3-2-4-6-21/h2-14,24,30-31H,15-18H2,1H3,(H,28,32)(H,29,33)
InChIKeyZUAXVCJLPQZMFL-UHFFFAOYSA-N
XLogP2.40
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

S-[2-[2-[[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate
CID 139759617
2-[(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 3578188
(2S)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 41374144
tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate
CID 139759593
methyl 3-benzylsulfanyl-2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]propanoate
CID 562514
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
N-(4-ethylphenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3913906
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
N-[4-[[[2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]amino]sulfamoyl]phenyl]benzamide
CID 171980397
(2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 67588376
(2R)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-(2,4,6-trimethylphenyl)propanamide
CID 41374212
(2S)-N-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 1208444

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate?
The IUPAC name of S-[2-[2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate (CID 139759607) is S-[2-[2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-[2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate?
The canonical SMILES for S-[2-[2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate is Cc1ccc(S(=O)(=O)NC(Cc2ccc(O)cc2)C(=O)NCCNC(=O)CSC(=O)c2ccccc2)cc1.
What is the InChIKey of S-[2-[2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate?
The InChIKey is ZUAXVCJLPQZMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S2/c1-19-7-13-23(14-8-19)38(35,36)30-24(17-20-9-11-22(31)12-10-20)26(33)29-16-15-28-25(32)18-37-27(34)21-5-3-2-4-6-21/h2-14,24,30-31H,15-18H2,1H3,(H,28,32)(H,29,33).
What are the key properties of S-[2-[2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate?
S-[2-[2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate has a molecular weight of 555.68 g/mol, XLogP of 2.40, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate is sourced from PubChem (CID 139759607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).