sodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol

C54H65Cl4N4NaO11S4 — CID 157119724

IUPACsodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)[C@H]3CCC[C@@H]3O)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S[C@H]3CCC[C@@H]3O)c2o1.CC(C)(C)c1nc2ccc(Cl)c([S-])c2o1.Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCC[C@@H]2O)c1O.[Na+]
InChIInChI=1S/C16H20ClNO4S.C16H20ClNO2S.C11H14ClNO4S.C11H12ClNOS.Na/c1-16(2,3)15-18-10-8-7-9(17)14(13(10)22-15)23(20,21)12-6-4-5-11(12)19;1-16(2,3)15-18-10-8-7-9(17)14(13(10)20-15)21-12-6-4-5-11(12)19;12-6-4-5-7(13)10(15)11(6)18(16,17)9-3-1-2-8(9)14;1-11(2,3)10-13-7-5-4-6(12)9(15)8(7)14-10;/h7-8,11-12,19H,4-6H2,1-3H3;7-8,11-12,19H,4-6H2,1-3H3;4-5,8-9,14-15H,1-3,13H2;4-5,15H,1-3H3;/q;;;;+1/p-1/t2*11-,12-;8-,9-;;/m000../s1
InChIKeyAHVDDOZMYMZBMW-AQAUILFRSA-M
MW1239.20 g/mol
LogP10.25
Rot. Bonds6

About sodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol

sodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol (PubChem CID 157119724) has the molecular formula C54H65Cl4N4NaO11S4 and a molecular weight of 1239.20 g/mol. Its IUPAC name is sodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol.

Molecular Properties

Compound Namesodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol
PubChem CID157119724
Molecular FormulaC54H65Cl4N4NaO11S4
Molecular Weight1239.20 g/mol
Exact Mass1236.22
IUPAC Namesodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)[C@H]3CCC[C@@H]3O)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S[C@H]3CCC[C@@H]3O)c2o1.CC(C)(C)c1nc2ccc(Cl)c([S-])c2o1.Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCC[C@@H]2O)c1O.[Na+]
InChIInChI=1S/C16H20ClNO4S.C16H20ClNO2S.C11H14ClNO4S.C11H12ClNOS.Na/c1-16(2,3)15-18-10-8-7-9(17)14(13(10)22-15)23(20,21)12-6-4-5-11(12)19;1-16(2,3)15-18-10-8-7-9(17)14(13(10)20-15)21-12-6-4-5-11(12)19;12-6-4-5-7(13)10(15)11(6)18(16,17)9-3-1-2-8(9)14;1-11(2,3)10-13-7-5-4-6(12)9(15)8(7)14-10;/h7-8,11-12,19H,4-6H2,1-3H3;7-8,11-12,19H,4-6H2,1-3H3;4-5,8-9,14-15H,1-3,13H2;4-5,15H,1-3H3;/q;;;;+1/p-1/t2*11-,12-;8-,9-;;/m000../s1
InChIKeyAHVDDOZMYMZBMW-AQAUILFRSA-M
XLogP10.25
TPSA253.31 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001239.20
LogP ≤ 510.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze sodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol?
The IUPAC name of sodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol (CID 157119724) is sodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol.
What is the SMILES notation for sodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol?
The canonical SMILES for sodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)[C@H]3CCC[C@@H]3O)c2o1.CC(C)(C)c1nc2ccc(Cl)c(S[C@H]3CCC[C@@H]3O)c2o1.CC(C)(C)c1nc2ccc(Cl)c([S-])c2o1.Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCC[C@@H]2O)c1O.[Na+].
What is the InChIKey of sodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol?
The InChIKey is AHVDDOZMYMZBMW-AQAUILFRSA-M. The full InChI is InChI=1S/C16H20ClNO4S.C16H20ClNO2S.C11H14ClNO4S.C11H12ClNOS.Na/c1-16(2,3)15-18-10-8-7-9(17)14(13(10)22-15)23(20,21)12-6-4-5-11(12)19;1-16(2,3)15-18-10-8-7-9(17)14(13(10)20-15)21-12-6-4-5-11(12)19;12-6-4-5-7(13)10(15)11(6)18(16,17)9-3-1-2-8(9)14;1-11(2,3)10-13-7-5-4-6(12)9(15)8(7)14-10;/h7-8,11-12,19H,4-6H2,1-3H3;7-8,11-12,19H,4-6H2,1-3H3;4-5,8-9,14-15H,1-3,13H2;4-5,15H,1-3H3;/q;;;;+1/p-1/t2*11-,12-;8-,9-;;/m000../s1.
What are the key properties of sodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol?
sodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol has a molecular weight of 1239.20 g/mol, XLogP of 10.25, 6 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;6-amino-3-chloro-2-[(1S,2S)-2-hydroxycyclopentyl]sulfonylphenol;2-tert-butyl-6-chloro-1,3-benzoxazole-7-thiolate;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfanyl]cyclopentan-1-ol;trans-(1S,2S)-2-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclopentan-1-ol is sourced from PubChem (CID 157119724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).