2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-6-fluorohexanamide

C20H21ClFN3O3S — CID 10151334

IUPAC2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-6-fluorohexanamide
SMILESN#Cc1ccc(CN(C(CCCCF)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClFN3O3S/c21-17-8-10-18(11-9-17)29(27,28)25(19(20(24)26)3-1-2-12-22)14-16-6-4-15(13-23)5-7-16/h4-11,19H,1-3,12,14H2,(H2,24,26)
InChIKeyIINGDQJXLYVBDZ-UHFFFAOYSA-N
MW437.92 g/mol
LogP3.40
Rot. Bonds10

About 2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-6-fluorohexanamide

2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-6-fluorohexanamide (PubChem CID 10151334) has the molecular formula C20H21ClFN3O3S and a molecular weight of 437.92 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-6-fluorohexanamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-6-fluorohexanamide
PubChem CID10151334
Molecular FormulaC20H21ClFN3O3S
Molecular Weight437.92 g/mol
Exact Mass437.10
IUPAC Name2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-6-fluorohexanamide
SMILESN#Cc1ccc(CN(C(CCCCF)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C20H21ClFN3O3S/c21-17-8-10-18(11-9-17)29(27,28)25(19(20(24)26)3-1-2-12-22)14-16-6-4-15(13-23)5-7-16/h4-11,19H,1-3,12,14H2,(H2,24,26)
InChIKeyIINGDQJXLYVBDZ-UHFFFAOYSA-N
XLogP3.40
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-6-fluorohexanamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-6-fluorohexanamide (CID 10151334) is 2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-6-fluorohexanamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-6-fluorohexanamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-6-fluorohexanamide is N#Cc1ccc(CN(C(CCCCF)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-6-fluorohexanamide?
The InChIKey is IINGDQJXLYVBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3S/c21-17-8-10-18(11-9-17)29(27,28)25(19(20(24)26)3-1-2-12-22)14-16-6-4-15(13-23)5-7-16/h4-11,19H,1-3,12,14H2,(H2,24,26).
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-6-fluorohexanamide?
2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-6-fluorohexanamide has a molecular weight of 437.92 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-[(4-cyanophenyl)methyl]amino]-6-fluorohexanamide is sourced from PubChem (CID 10151334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).