N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide

C42H53ClN2O5S — CID 22955775

IUPACN-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide
SMILESCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)C(CC)C(=O)Nc2cc(O)c(NC(=O)c3ccc4ccccc4c3)cc2Cl)c1
InChIInChI=1S/C42H53ClN2O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-31-21-19-24-35(27-31)51(49,50)40(4-2)42(48)44-37-30-39(46)38(29-36(37)43)45-41(47)34-26-25-32-22-17-18-23-33(32)28-34/h17-19,21-30,40,46H,3-16,20H2,1-2H3,(H,44,48)(H,45,47)
InChIKeyRWTSSNYFZWVHBU-UHFFFAOYSA-N
MW733.42 g/mol
LogP11.28
Rot. Bonds21

About N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide

N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide (PubChem CID 22955775) has the molecular formula C42H53ClN2O5S and a molecular weight of 733.42 g/mol. Its IUPAC name is N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide
PubChem CID22955775
Molecular FormulaC42H53ClN2O5S
Molecular Weight733.42 g/mol
Exact Mass732.34
IUPAC NameN-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide
SMILESCCCCCCCCCCCCCCCc1cccc(S(=O)(=O)C(CC)C(=O)Nc2cc(O)c(NC(=O)c3ccc4ccccc4c3)cc2Cl)c1
InChIInChI=1S/C42H53ClN2O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-31-21-19-24-35(27-31)51(49,50)40(4-2)42(48)44-37-30-39(46)38(29-36(37)43)45-41(47)34-26-25-32-22-17-18-23-33(32)28-34/h17-19,21-30,40,46H,3-16,20H2,1-2H3,(H,44,48)(H,45,47)
InChIKeyRWTSSNYFZWVHBU-UHFFFAOYSA-N
XLogP11.28
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.42
LogP ≤ 511.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenoxy)butanoylamino]phenyl]benzamide
CID 54288614
sodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate
CID 157276135
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-hydroxybenzamide
CID 59950442
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide
CID 59940425
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
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-methylbenzamide;3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;bis(N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-3-methylbenzamide)
CID 91365378
N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide
CID 59950451
N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide
CID 22964937
2,6-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-3-carboxamide
CID 18740299
3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide
CID 59935585
4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide
CID 20742613
N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide
CID 90889339

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide?
The IUPAC name of N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide (CID 22955775) is N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide is CCCCCCCCCCCCCCCc1cccc(S(=O)(=O)C(CC)C(=O)Nc2cc(O)c(NC(=O)c3ccc4ccccc4c3)cc2Cl)c1.
What is the InChIKey of N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide?
The InChIKey is RWTSSNYFZWVHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53ClN2O5S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-20-31-21-19-24-35(27-31)51(49,50)40(4-2)42(48)44-37-30-39(46)38(29-36(37)43)45-41(47)34-26-25-32-22-17-18-23-33(32)28-34/h17-19,21-30,40,46H,3-16,20H2,1-2H3,(H,44,48)(H,45,47).
What are the key properties of N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide?
N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide has a molecular weight of 733.42 g/mol, XLogP of 11.28, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-hydroxy-4-[2-(3-pentadecylphenyl)sulfonylbutanoylamino]phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 22955775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).