N-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]-2-chloro-6-fluoro-3-(propylsulfonylamino)benzamide

C17H21ClFN3O3S — CID 143860411

IUPACN-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]-2-chloro-6-fluoro-3-(propylsulfonylamino)benzamide
SMILESC=C(N)/C=C\C(=C/C)NC(=O)c1c(F)ccc(NS(=O)(=O)CCC)c1Cl
InChIInChI=1S/C17H21ClFN3O3S/c1-4-10-26(24,25)22-14-9-8-13(19)15(16(14)18)17(23)21-12(5-2)7-6-11(3)20/h5-9,22H,3-4,10,20H2,1-2H3,(H,21,23)/b7-6-,12-5+
InChIKeyDBKMVAWYWTYXOC-BZNMCICSSA-N
MW401.89 g/mol
LogP3.29
Rot. Bonds8

About N-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]-2-chloro-6-fluoro-3-(propylsulfonylamino)benzamide

N-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]-2-chloro-6-fluoro-3-(propylsulfonylamino)benzamide (PubChem CID 143860411) has the molecular formula C17H21ClFN3O3S and a molecular weight of 401.89 g/mol. Its IUPAC name is N-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]-2-chloro-6-fluoro-3-(propylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]-2-chloro-6-fluoro-3-(propylsulfonylamino)benzamide
PubChem CID143860411
Molecular FormulaC17H21ClFN3O3S
Molecular Weight401.89 g/mol
Exact Mass401.10
IUPAC NameN-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]-2-chloro-6-fluoro-3-(propylsulfonylamino)benzamide
SMILESC=C(N)/C=C\C(=C/C)NC(=O)c1c(F)ccc(NS(=O)(=O)CCC)c1Cl
InChIInChI=1S/C17H21ClFN3O3S/c1-4-10-26(24,25)22-14-9-8-13(19)15(16(14)18)17(23)21-12(5-2)7-6-11(3)20/h5-9,22H,3-4,10,20H2,1-2H3,(H,21,23)/b7-6-,12-5+
InChIKeyDBKMVAWYWTYXOC-BZNMCICSSA-N
XLogP3.29
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]-2-chloro-6-fluoro-3-(propylsulfonylamino)benzamide?
The IUPAC name of N-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]-2-chloro-6-fluoro-3-(propylsulfonylamino)benzamide (CID 143860411) is N-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]-2-chloro-6-fluoro-3-(propylsulfonylamino)benzamide.
What is the SMILES notation for N-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]-2-chloro-6-fluoro-3-(propylsulfonylamino)benzamide?
The canonical SMILES for N-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]-2-chloro-6-fluoro-3-(propylsulfonylamino)benzamide is C=C(N)/C=C\C(=C/C)NC(=O)c1c(F)ccc(NS(=O)(=O)CCC)c1Cl.
What is the InChIKey of N-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]-2-chloro-6-fluoro-3-(propylsulfonylamino)benzamide?
The InChIKey is DBKMVAWYWTYXOC-BZNMCICSSA-N. The full InChI is InChI=1S/C17H21ClFN3O3S/c1-4-10-26(24,25)22-14-9-8-13(19)15(16(14)18)17(23)21-12(5-2)7-6-11(3)20/h5-9,22H,3-4,10,20H2,1-2H3,(H,21,23)/b7-6-,12-5+.
What are the key properties of N-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]-2-chloro-6-fluoro-3-(propylsulfonylamino)benzamide?
N-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]-2-chloro-6-fluoro-3-(propylsulfonylamino)benzamide has a molecular weight of 401.89 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-6-aminohepta-2,4,6-trien-3-yl]-2-chloro-6-fluoro-3-(propylsulfonylamino)benzamide is sourced from PubChem (CID 143860411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).