N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide

C44H45ClN2O8S — CID 59929453

IUPACN-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide
SMILESCc1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)C(Oc3ccc(S(=O)(=O)c4ccc(OCc5ccccc5)cc4)cc3)C(=O)C(C)(C)C)c2)c(C)c1
InChIInChI=1S/C44H45ClN2O8S/c1-29-13-24-39(30(2)26-29)53-25-9-12-40(48)46-32-14-23-37(45)38(27-32)47-43(50)41(42(49)44(3,4)5)55-34-17-21-36(22-18-34)56(51,52)35-19-15-33(16-20-35)54-28-31-10-7-6-8-11-31/h6-8,10-11,13-24,26-27,41H,9,12,25,28H2,1-5H3,(H,46,48)(H,47,50)
InChIKeyOTIUGKDASIHYDG-UHFFFAOYSA-N
MW797.37 g/mol
LogP9.17
Rot. Bonds16

About N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide

N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide (PubChem CID 59929453) has the molecular formula C44H45ClN2O8S and a molecular weight of 797.37 g/mol. Its IUPAC name is N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide
PubChem CID59929453
Molecular FormulaC44H45ClN2O8S
Molecular Weight797.37 g/mol
Exact Mass796.26
IUPAC NameN-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide
SMILESCc1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)C(Oc3ccc(S(=O)(=O)c4ccc(OCc5ccccc5)cc4)cc3)C(=O)C(C)(C)C)c2)c(C)c1
InChIInChI=1S/C44H45ClN2O8S/c1-29-13-24-39(30(2)26-29)53-25-9-12-40(48)46-32-14-23-37(45)38(27-32)47-43(50)41(42(49)44(3,4)5)55-34-17-21-36(22-18-34)56(51,52)35-19-15-33(16-20-35)54-28-31-10-7-6-8-11-31/h6-8,10-11,13-24,26-27,41H,9,12,25,28H2,1-5H3,(H,46,48)(H,47,50)
InChIKeyOTIUGKDASIHYDG-UHFFFAOYSA-N
XLogP9.17
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.37
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide?
The IUPAC name of N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide (CID 59929453) is N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide.
What is the SMILES notation for N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide?
The canonical SMILES for N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide is Cc1ccc(OCCCC(=O)Nc2ccc(Cl)c(NC(=O)C(Oc3ccc(S(=O)(=O)c4ccc(OCc5ccccc5)cc4)cc3)C(=O)C(C)(C)C)c2)c(C)c1.
What is the InChIKey of N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide?
The InChIKey is OTIUGKDASIHYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H45ClN2O8S/c1-29-13-24-39(30(2)26-29)53-25-9-12-40(48)46-32-14-23-37(45)38(27-32)47-43(50)41(42(49)44(3,4)5)55-34-17-21-36(22-18-34)56(51,52)35-19-15-33(16-20-35)54-28-31-10-7-6-8-11-31/h6-8,10-11,13-24,26-27,41H,9,12,25,28H2,1-5H3,(H,46,48)(H,47,50).
What are the key properties of N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide?
N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide has a molecular weight of 797.37 g/mol, XLogP of 9.17, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxo-2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]pentanamide is sourced from PubChem (CID 59929453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).