(E)-N-[6-[3-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide

C26H27ClFN3O3S — CID 155524184

IUPAC(E)-N-[6-[3-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCCCCCc1cccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C26H27ClFN3O3S/c27-24-18-22(12-13-25(24)28)31-35(33,34)23-10-5-8-20(17-23)7-3-1-2-4-16-30-26(32)14-11-21-9-6-15-29-19-21/h5-6,8-15,17-19,31H,1-4,7,16H2,(H,30,32)/b14-11+
InChIKeyZXPONSOMEMLSMR-SDNWHVSQSA-N
MW516.04 g/mol
LogP5.61
Rot. Bonds12

About (E)-N-[6-[3-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[6-[3-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 155524184) has the molecular formula C26H27ClFN3O3S and a molecular weight of 516.04 g/mol. Its IUPAC name is (E)-N-[6-[3-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[3-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID155524184
Molecular FormulaC26H27ClFN3O3S
Molecular Weight516.04 g/mol
Exact Mass515.14
IUPAC Name(E)-N-[6-[3-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCCCCCCc1cccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C26H27ClFN3O3S/c27-24-18-22(12-13-25(24)28)31-35(33,34)23-10-5-8-20(17-23)7-3-1-2-4-16-30-26(32)14-11-21-9-6-15-29-19-21/h5-6,8-15,17-19,31H,1-4,7,16H2,(H,30,32)/b14-11+
InChIKeyZXPONSOMEMLSMR-SDNWHVSQSA-N
XLogP5.61
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[6-[3-[(2-methylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155537916
(E)-N-[6-[3-(phenylsulfamoyl)phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155549611
(E)-N-[6-[3-[(2,5-dimethylphenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155564947
(E)-N-[6-[3-[(4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide
CID 155565565
N-(3-{N-[(4-chlorophenyl)sulfonyl]ethanehydrazonoyl}phenyl)isonicotinamide
CID 5454652
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-(pyridin-3-ylmethyl)acetamide
CID 987988
4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-pyridin-3-ylbenzamide
CID 59053520
3-chloro-5-[(4-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139390901
3-[(3-chlorophenyl)sulfamoyl]-N-(pyridin-3-yl)benzamide
CID 2326399
3-{4-[(2-Chloro-4-fluorophenyl)sulfamoyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66610330
2-Chloro-N-{4-[(pyridin-3-ylmethyl)-sulfamoyl]-phenyl}-benzamide
CID 1087765
2-{[(4-chlorophenyl)sulfonyl]cyclohexylamino}-N-(3-pyridylmethyl)acetamide
CID 1154648

Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[3-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[6-[3-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide (CID 155524184) is (E)-N-[6-[3-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[6-[3-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[6-[3-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCCCCCCc1cccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of (E)-N-[6-[3-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is ZXPONSOMEMLSMR-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H27ClFN3O3S/c27-24-18-22(12-13-25(24)28)31-35(33,34)23-10-5-8-20(17-23)7-3-1-2-4-16-30-26(32)14-11-21-9-6-15-29-19-21/h5-6,8-15,17-19,31H,1-4,7,16H2,(H,30,32)/b14-11+.
What are the key properties of (E)-N-[6-[3-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[6-[3-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 516.04 g/mol, XLogP of 5.61, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[3-[(3-chloro-4-fluorophenyl)sulfamoyl]phenyl]hexyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 155524184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).