S-[2-[2-[[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate

C28H31N3O6S2 — CID 139759617

IUPACS-[2-[2-[[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate
SMILESCS(=O)(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCNC(=O)CSC(=O)c1ccccc1
InChIInChI=1S/C28H31N3O6S2/c1-39(35,36)31-25(18-21-12-14-24(15-13-21)37-19-22-8-4-2-5-9-22)27(33)30-17-16-29-26(32)20-38-28(34)23-10-6-3-7-11-23/h2-15,25,31H,16-20H2,1H3,(H,29,32)(H,30,33)
InChIKeyKPVDFOOYRUQHGA-UHFFFAOYSA-N
MW569.71 g/mol
LogP2.53
Rot. Bonds14

About S-[2-[2-[[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate

S-[2-[2-[[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate (PubChem CID 139759617) has the molecular formula C28H31N3O6S2 and a molecular weight of 569.71 g/mol. Its IUPAC name is S-[2-[2-[[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-[2-[[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate
PubChem CID139759617
Molecular FormulaC28H31N3O6S2
Molecular Weight569.71 g/mol
Exact Mass569.17
IUPAC NameS-[2-[2-[[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate
SMILESCS(=O)(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCNC(=O)CSC(=O)c1ccccc1
InChIInChI=1S/C28H31N3O6S2/c1-39(35,36)31-25(18-21-12-14-24(15-13-21)37-19-22-8-4-2-5-9-22)27(33)30-17-16-29-26(32)20-38-28(34)23-10-6-3-7-11-23/h2-15,25,31H,16-20H2,1H3,(H,29,32)(H,30,33)
InChIKeyKPVDFOOYRUQHGA-UHFFFAOYSA-N
XLogP2.53
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.71
LogP ≤ 52.53
H-Bond Donors ≤ 53
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-[[3-(4-hydroxyphenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate
CID 139759607
2-chloro-N-[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propyl]acetamide
CID 139759618
tert-butyl N-[2-[[2-[(4-methylphenyl)sulfonylamino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethyl]carbamate
CID 139759593
N-[(2S)-1-oxo-1-(4-oxobutylamino)-3-(4-phenylmethoxyphenyl)propan-2-yl]butanamide
CID 11069609
(3S)-3-(methylamino)-4-(4-phenylmethoxyphenyl)butan-2-one
CID 58904369
1-chloro-3-methyl-4-(4-phenylmethoxyphenyl)butan-2-one
CID 90999211
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181
(2S)-2-(2-methylsulfonylethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 71408362
N-[(2R)-3-oxo-1-phenylbutan-2-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 7950524
(2S)-2-amino-N-(3-phenoxypropyl)-3-(4-phenylmethoxyphenyl)propanamide
CID 131720927

Frequently Asked Questions

What is the IUPAC name of S-[2-[2-[[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate?
The IUPAC name of S-[2-[2-[[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate (CID 139759617) is S-[2-[2-[[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate.
What is the SMILES notation for S-[2-[2-[[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate?
The canonical SMILES for S-[2-[2-[[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate is CS(=O)(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)NCCNC(=O)CSC(=O)c1ccccc1.
What is the InChIKey of S-[2-[2-[[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate?
The InChIKey is KPVDFOOYRUQHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O6S2/c1-39(35,36)31-25(18-21-12-14-24(15-13-21)37-19-22-8-4-2-5-9-22)27(33)30-17-16-29-26(32)20-38-28(34)23-10-6-3-7-11-23/h2-15,25,31H,16-20H2,1H3,(H,29,32)(H,30,33).
What are the key properties of S-[2-[2-[[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate?
S-[2-[2-[[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate has a molecular weight of 569.71 g/mol, XLogP of 2.53, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[2-[[2-(methanesulfonamido)-3-(4-phenylmethoxyphenyl)propanoyl]amino]ethylamino]-2-oxoethyl] benzenecarbothioate is sourced from PubChem (CID 139759617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).