2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate

C26H36N2O8S2 — CID 58150321

IUPAC2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate
SMILESCc1ccc(S(=O)(=O)CCOC(=O)NCCCCCCNC(=O)OCCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H36N2O8S2/c1-21-7-11-23(12-8-21)37(31,32)19-17-35-25(29)27-15-5-3-4-6-16-28-26(30)36-18-20-38(33,34)24-13-9-22(2)10-14-24/h7-14H,3-6,15-20H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyLFNBUEDANAHSRB-UHFFFAOYSA-N
MW568.71 g/mol
LogP3.56
Rot. Bonds15

About 2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate

2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate (PubChem CID 58150321) has the molecular formula C26H36N2O8S2 and a molecular weight of 568.71 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate
PubChem CID58150321
Molecular FormulaC26H36N2O8S2
Molecular Weight568.71 g/mol
Exact Mass568.19
IUPAC Name2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate
SMILESCc1ccc(S(=O)(=O)CCOC(=O)NCCCCCCNC(=O)OCCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H36N2O8S2/c1-21-7-11-23(12-8-21)37(31,32)19-17-35-25(29)27-15-5-3-4-6-16-28-26(30)36-18-20-38(33,34)24-13-9-22(2)10-14-24/h7-14H,3-6,15-20H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyLFNBUEDANAHSRB-UHFFFAOYSA-N
XLogP3.56
TPSA144.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.71
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
2-(4-methylphenyl)sulfonylethyl carbonochloridate
CID 14310587
tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
N-[4-(4-methylphenyl)butyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 110307738
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea
CID 157413928
5-(4-methylphenyl)sulfonylpentyl 2,2-dimethylpropanoate
CID 71419522
3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
CID 21412919
2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 135207467
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469
2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate?
The IUPAC name of 2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate (CID 58150321) is 2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate?
The canonical SMILES for 2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate is Cc1ccc(S(=O)(=O)CCOC(=O)NCCCCCCNC(=O)OCCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate?
The InChIKey is LFNBUEDANAHSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O8S2/c1-21-7-11-23(12-8-21)37(31,32)19-17-35-25(29)27-15-5-3-4-6-16-28-26(30)36-18-20-38(33,34)24-13-9-22(2)10-14-24/h7-14H,3-6,15-20H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate?
2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate has a molecular weight of 568.71 g/mol, XLogP of 3.56, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylethyl N-[6-[2-(4-methylphenyl)sulfonylethoxycarbonylamino]hexyl]carbamate is sourced from PubChem (CID 58150321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).