N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylsulfonylhexanamide

C21H23ClN4O5S — CID 71158602

IUPACN-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylsulfonylhexanamide
SMILESCCCCC(C(=O)Nc1cc(O)c(NC(=O)Nc2ccc(C#N)cc2)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C21H23ClN4O5S/c1-3-4-5-19(32(2,30)31)20(28)25-16-11-18(27)17(10-15(16)22)26-21(29)24-14-8-6-13(12-23)7-9-14/h6-11,19,27H,3-5H2,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeySOWVSXIPSTUSIP-UHFFFAOYSA-N
MW478.96 g/mol
LogP4.10
Rot. Bonds8

About N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylsulfonylhexanamide

N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylsulfonylhexanamide (PubChem CID 71158602) has the molecular formula C21H23ClN4O5S and a molecular weight of 478.96 g/mol. Its IUPAC name is N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylsulfonylhexanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylsulfonylhexanamide
PubChem CID71158602
Molecular FormulaC21H23ClN4O5S
Molecular Weight478.96 g/mol
Exact Mass478.11
IUPAC NameN-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylsulfonylhexanamide
SMILESCCCCC(C(=O)Nc1cc(O)c(NC(=O)Nc2ccc(C#N)cc2)cc1Cl)S(C)(=O)=O
InChIInChI=1S/C21H23ClN4O5S/c1-3-4-5-19(32(2,30)31)20(28)25-16-11-18(27)17(10-15(16)22)26-21(29)24-14-8-6-13(12-23)7-9-14/h6-11,19,27H,3-5H2,1-2H3,(H,25,28)(H2,24,26,29)
InChIKeySOWVSXIPSTUSIP-UHFFFAOYSA-N
XLogP4.10
TPSA148.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylhexanamide
CID 22950647
N-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide
CID 22967826
1-(4-amino-5-chloro-2-hydroxyphenyl)-3-(4-cyanophenyl)urea
CID 14548767
N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide
CID 22964937
1-(2-chloro-4-cyanophenyl)-3-(4-cyanophenyl)urea
CID 107808221
N-[4-[(4-cyanophenyl)carbamoylamino]-5-hydroxy-2-(4-methylphenoxy)phenyl]-2-(2,4-dimethylphenoxy)octanamide
CID 22085894
(2S)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]hexanoic acid
CID 107809363
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-cyanophenyl)carbamoylamino]-2-(4-ethylphenoxy)-5-hydroxyphenyl]hexanamide
CID 22955856
1-(2-chloro-4-cyanophenyl)-3-(4-chlorophenyl)urea
CID 107808212
1-(4-cyanophenyl)-3-(2-ethylphenyl)urea
CID 108991489
N-(2-chloro-4-cyanophenyl)-2-cyanopentanamide
CID 107808316
3-[(4-cyanophenyl)carbamoylamino]-4-ethoxybenzenesulfonyl chloride
CID 53441852

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylsulfonylhexanamide?
The IUPAC name of N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylsulfonylhexanamide (CID 71158602) is N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylsulfonylhexanamide.
What is the SMILES notation for N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylsulfonylhexanamide?
The canonical SMILES for N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylsulfonylhexanamide is CCCCC(C(=O)Nc1cc(O)c(NC(=O)Nc2ccc(C#N)cc2)cc1Cl)S(C)(=O)=O.
What is the InChIKey of N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylsulfonylhexanamide?
The InChIKey is SOWVSXIPSTUSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5S/c1-3-4-5-19(32(2,30)31)20(28)25-16-11-18(27)17(10-15(16)22)26-21(29)24-14-8-6-13(12-23)7-9-14/h6-11,19,27H,3-5H2,1-2H3,(H,25,28)(H2,24,26,29).
What are the key properties of N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylsulfonylhexanamide?
N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylsulfonylhexanamide has a molecular weight of 478.96 g/mol, XLogP of 4.10, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(4-cyanophenyl)carbamoylamino]-5-hydroxyphenyl]-2-methylsulfonylhexanamide is sourced from PubChem (CID 71158602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).