ethyl 3-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]propanoate

C21H24N2O5S2 — CID 46336601

IUPACethyl 3-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]propanoate
SMILESCCOC(=O)CC(NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2)c1ccc(C)cc1
InChIInChI=1S/C21H24N2O5S2/c1-3-28-21(25)13-17(15-6-4-14(2)5-7-15)23-30(26,27)16-8-9-19-18(12-16)22-20(24)10-11-29-19/h4-9,12,17,23H,3,10-11,13H2,1-2H3,(H,22,24)
InChIKeyLAPRKORWUFXHIZ-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.40
Rot. Bonds7

About ethyl 3-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]propanoate

ethyl 3-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]propanoate (PubChem CID 46336601) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]propanoate
PubChem CID46336601
Molecular FormulaC21H24N2O5S2
Molecular Weight448.57 g/mol
Exact Mass448.11
IUPAC Nameethyl 3-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]propanoate
SMILESCCOC(=O)CC(NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2)c1ccc(C)cc1
InChIInChI=1S/C21H24N2O5S2/c1-3-28-21(25)13-17(15-6-4-14(2)5-7-15)23-30(26,27)16-8-9-19-18(12-16)22-20(24)10-11-29-19/h4-9,12,17,23H,3,10-11,13H2,1-2H3,(H,22,24)
InChIKeyLAPRKORWUFXHIZ-UHFFFAOYSA-N
XLogP3.40
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]propanoate with MolForge

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Related Compounds

ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927765
(3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090064
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7045147
(3S)-N-(2,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95089999
N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927737
ethyl (3S)-3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164861943
ethyl 3-(4-methylphenyl)-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanoate
CID 164862354
ethyl (3R)-3-(4-methylphenyl)-3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 7044296
ethyl 5-[(4-methylphenyl)sulfonylamino]-3-oxo-5-phenylpentanoate
CID 102079264
methyl (3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(4-methylphenyl)propanoate
CID 38255043
(3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide
CID 95090076

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]propanoate?
The IUPAC name of ethyl 3-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]propanoate (CID 46336601) is ethyl 3-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]propanoate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]propanoate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]propanoate is CCOC(=O)CC(NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]propanoate?
The InChIKey is LAPRKORWUFXHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-3-28-21(25)13-17(15-6-4-14(2)5-7-15)23-30(26,27)16-8-9-19-18(12-16)22-20(24)10-11-29-19/h4-9,12,17,23H,3,10-11,13H2,1-2H3,(H,22,24).
What are the key properties of ethyl 3-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]propanoate?
ethyl 3-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]propanoate has a molecular weight of 448.57 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]propanoate is sourced from PubChem (CID 46336601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).