5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-pentadecylnaphthalen-2-yl)sulfonylbutanoylamino]phenyl]-5-(chloromethyl)cyclohexa-1,3-diene-1-carboxamide

C43H55Cl3N2O5S — CID 20621937

IUPAC5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-pentadecylnaphthalen-2-yl)sulfonylbutanoylamino]phenyl]-5-(chloromethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCCCCCCCCCCCCCCCc1cc(S(=O)(=O)C(CC)C(=O)Nc2cc(O)c(NC(=O)C3=CC=CC(Cl)(CCl)C3)cc2Cl)cc2ccccc12
InChIInChI=1S/C43H55Cl3N2O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-31-25-34(26-32-21-17-18-23-35(31)32)54(52,53)40(4-2)42(51)47-37-28-39(49)38(27-36(37)45)48-41(50)33-22-19-24-43(46,29-33)30-44/h17-19,21-28,40,49H,3-16,20,29-30H2,1-2H3,(H,47,51)(H,48,50)
InChIKeyOOYMOKUPQPCLTB-UHFFFAOYSA-N
MW818.35 g/mol
LogP12.06
Rot. Bonds22

About 5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-pentadecylnaphthalen-2-yl)sulfonylbutanoylamino]phenyl]-5-(chloromethyl)cyclohexa-1,3-diene-1-carboxamide

5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-pentadecylnaphthalen-2-yl)sulfonylbutanoylamino]phenyl]-5-(chloromethyl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 20621937) has the molecular formula C43H55Cl3N2O5S and a molecular weight of 818.35 g/mol. Its IUPAC name is 5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-pentadecylnaphthalen-2-yl)sulfonylbutanoylamino]phenyl]-5-(chloromethyl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-pentadecylnaphthalen-2-yl)sulfonylbutanoylamino]phenyl]-5-(chloromethyl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID20621937
Molecular FormulaC43H55Cl3N2O5S
Molecular Weight818.35 g/mol
Exact Mass816.29
IUPAC Name5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-pentadecylnaphthalen-2-yl)sulfonylbutanoylamino]phenyl]-5-(chloromethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCCCCCCCCCCCCCCCc1cc(S(=O)(=O)C(CC)C(=O)Nc2cc(O)c(NC(=O)C3=CC=CC(Cl)(CCl)C3)cc2Cl)cc2ccccc12
InChIInChI=1S/C43H55Cl3N2O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-31-25-34(26-32-21-17-18-23-35(31)32)54(52,53)40(4-2)42(51)47-37-28-39(49)38(27-36(37)45)48-41(50)33-22-19-24-43(46,29-33)30-44/h17-19,21-28,40,49H,3-16,20,29-30H2,1-2H3,(H,47,51)(H,48,50)
InChIKeyOOYMOKUPQPCLTB-UHFFFAOYSA-N
XLogP12.06
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.35
LogP ≤ 512.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-pentadecylnaphthalen-2-yl)sulfonylbutanoylamino]phenyl]-5-(chloromethyl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-pentadecylnaphthalen-2-yl)sulfonylbutanoylamino]phenyl]-5-(chloromethyl)cyclohexa-1,3-diene-1-carboxamide (CID 20621937) is 5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-pentadecylnaphthalen-2-yl)sulfonylbutanoylamino]phenyl]-5-(chloromethyl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-pentadecylnaphthalen-2-yl)sulfonylbutanoylamino]phenyl]-5-(chloromethyl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-pentadecylnaphthalen-2-yl)sulfonylbutanoylamino]phenyl]-5-(chloromethyl)cyclohexa-1,3-diene-1-carboxamide is CCCCCCCCCCCCCCCc1cc(S(=O)(=O)C(CC)C(=O)Nc2cc(O)c(NC(=O)C3=CC=CC(Cl)(CCl)C3)cc2Cl)cc2ccccc12.
What is the InChIKey of 5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-pentadecylnaphthalen-2-yl)sulfonylbutanoylamino]phenyl]-5-(chloromethyl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is OOYMOKUPQPCLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55Cl3N2O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-31-25-34(26-32-21-17-18-23-35(31)32)54(52,53)40(4-2)42(51)47-37-28-39(49)38(27-36(37)45)48-41(50)33-22-19-24-43(46,29-33)30-44/h17-19,21-28,40,49H,3-16,20,29-30H2,1-2H3,(H,47,51)(H,48,50).
What are the key properties of 5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-pentadecylnaphthalen-2-yl)sulfonylbutanoylamino]phenyl]-5-(chloromethyl)cyclohexa-1,3-diene-1-carboxamide?
5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-pentadecylnaphthalen-2-yl)sulfonylbutanoylamino]phenyl]-5-(chloromethyl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 818.35 g/mol, XLogP of 12.06, 22 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-pentadecylnaphthalen-2-yl)sulfonylbutanoylamino]phenyl]-5-(chloromethyl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 20621937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).