[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 4-methylbenzenesulfonate

C25H36N2O7S2 — CID 44575116

IUPAC[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H36N2O7S2/c1-19-9-13-22(14-10-19)35(29,30)27-21(8-6-7-17-26-24(28)34-25(3,4)5)18-33-36(31,32)23-15-11-20(2)12-16-23/h9-16,21,27H,6-8,17-18H2,1-5H3,(H,26,28)/t21-/m0/s1
InChIKeyJWEZCKRIJSQGHD-NRFANRHFSA-N
MW540.70 g/mol
LogP4.05
Rot. Bonds12

About [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 4-methylbenzenesulfonate

[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 4-methylbenzenesulfonate (PubChem CID 44575116) has the molecular formula C25H36N2O7S2 and a molecular weight of 540.70 g/mol. Its IUPAC name is [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 4-methylbenzenesulfonate
PubChem CID44575116
Molecular FormulaC25H36N2O7S2
Molecular Weight540.70 g/mol
Exact Mass540.20
IUPAC Name[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)COS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C25H36N2O7S2/c1-19-9-13-22(14-10-19)35(29,30)27-21(8-6-7-17-26-24(28)34-25(3,4)5)18-33-36(31,32)23-15-11-20(2)12-16-23/h9-16,21,27H,6-8,17-18H2,1-5H3,(H,26,28)/t21-/m0/s1
InChIKeyJWEZCKRIJSQGHD-NRFANRHFSA-N
XLogP4.05
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.70
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 4-methylbenzenesulfonate (CID 44575116) is [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)N[C@@H](CCCCNC(=O)OC(C)(C)C)COS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 4-methylbenzenesulfonate?
The InChIKey is JWEZCKRIJSQGHD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H36N2O7S2/c1-19-9-13-22(14-10-19)35(29,30)27-21(8-6-7-17-26-24(28)34-25(3,4)5)18-33-36(31,32)23-15-11-20(2)12-16-23/h9-16,21,27H,6-8,17-18H2,1-5H3,(H,26,28)/t21-/m0/s1.
What are the key properties of [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 4-methylbenzenesulfonate?
[(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 4-methylbenzenesulfonate has a molecular weight of 540.70 g/mol, XLogP of 4.05, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(4-methylphenyl)sulfonylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 44575116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).