S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanethioate

C26H42N2O5S3 — CID 10530875

IUPACS-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanethioate
SMILESCc1ccc(S(=O)(=O)N[C@H](C)C(=O)S[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N(C(C)C)C(C)C)C3(C)C)cc1
InChIInChI=1S/C26H42N2O5S3/c1-17(2)28(18(3)4)35(30,31)16-26-14-13-21(25(26,7)8)15-23(26)34-24(29)20(6)27-36(32,33)22-11-9-19(5)10-12-22/h9-12,17-18,20-21,23,27H,13-16H2,1-8H3/t20-,21-,23-,26-/m1/s1
InChIKeyMRMLWVZMPHHJIK-YWDMUFDYSA-N
MW558.83 g/mol
LogP4.57
Rot. Bonds10

About S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanethioate

S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanethioate (PubChem CID 10530875) has the molecular formula C26H42N2O5S3 and a molecular weight of 558.83 g/mol. Its IUPAC name is S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanethioate.

Molecular Properties

Compound NameS-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanethioate
PubChem CID10530875
Molecular FormulaC26H42N2O5S3
Molecular Weight558.83 g/mol
Exact Mass558.23
IUPAC NameS-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanethioate
SMILESCc1ccc(S(=O)(=O)N[C@H](C)C(=O)S[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N(C(C)C)C(C)C)C3(C)C)cc1
InChIInChI=1S/C26H42N2O5S3/c1-17(2)28(18(3)4)35(30,31)16-26-14-13-21(25(26,7)8)15-23(26)34-24(29)20(6)27-36(32,33)22-11-9-19(5)10-12-22/h9-12,17-18,20-21,23,27H,13-16H2,1-8H3/t20-,21-,23-,26-/m1/s1
InChIKeyMRMLWVZMPHHJIK-YWDMUFDYSA-N
XLogP4.57
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.83
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanethioate
CID 10602934
S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanethioate
CID 10531418
[2-oxo-2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]ethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24526325
[(1S,2R,4R)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
CID 12061191
[2-[di(propan-2-yl)amino]-2-oxoethyl] (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 8843884
(2R)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 6933874
[(1S,2R,4R)-7,7-dimethyl-1-[(4-methylphenyl)sulfonylsulfanylmethyl]-2-bicyclo[2.2.1]heptanyl] acetate
CID 10915941
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
(2S)-2-[(4-methylphenyl)sulfonylamino]-N-[4-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]butyl]propanamide
CID 23246042
(2S)-N-tert-butyl-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 40563910
4-methyl-N-[(2R,4R)-4-[(4-methylphenyl)sulfonylamino]pentan-2-yl]benzenesulfonamide
CID 73054079
2-[(4-methylphenyl)sulfonylamino]-N-propylpropanamide
CID 5039910

Frequently Asked Questions

What is the IUPAC name of S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanethioate?
The IUPAC name of S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanethioate (CID 10530875) is S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanethioate.
What is the SMILES notation for S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanethioate?
The canonical SMILES for S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanethioate is Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)S[C@@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N(C(C)C)C(C)C)C3(C)C)cc1.
What is the InChIKey of S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanethioate?
The InChIKey is MRMLWVZMPHHJIK-YWDMUFDYSA-N. The full InChI is InChI=1S/C26H42N2O5S3/c1-17(2)28(18(3)4)35(30,31)16-26-14-13-21(25(26,7)8)15-23(26)34-24(29)20(6)27-36(32,33)22-11-9-19(5)10-12-22/h9-12,17-18,20-21,23,27H,13-16H2,1-8H3/t20-,21-,23-,26-/m1/s1.
What are the key properties of S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanethioate?
S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanethioate has a molecular weight of 558.83 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1R,2R,4R)-1-[di(propan-2-yl)sulfamoylmethyl]-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-2-[(4-methylphenyl)sulfonylamino]propanethioate is sourced from PubChem (CID 10530875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).