N-cyclohexyl-4-fluoro-3-[[[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]amino]-hydroxymethyl]benzenesulfonamide

C19H24F2N2O3S — CID 163541546

IUPACN-cyclohexyl-4-fluoro-3-[[[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]amino]-hydroxymethyl]benzenesulfonamide
SMILESC=C/C(=C\C=C\F)NC(O)c1cc(S(=O)(=O)NC2CCCCC2)ccc1F
InChIInChI=1S/C19H24F2N2O3S/c1-2-14(9-6-12-20)22-19(24)17-13-16(10-11-18(17)21)27(25,26)23-15-7-4-3-5-8-15/h2,6,9-13,15,19,22-24H,1,3-5,7-8H2/b12-6+,14-9+
InChIKeyFBMRKCKUMFCDSO-WZGXVBCRSA-N
MW398.48 g/mol
LogP3.57
Rot. Bonds8

About N-cyclohexyl-4-fluoro-3-[[[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]amino]-hydroxymethyl]benzenesulfonamide

N-cyclohexyl-4-fluoro-3-[[[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]amino]-hydroxymethyl]benzenesulfonamide (PubChem CID 163541546) has the molecular formula C19H24F2N2O3S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-cyclohexyl-4-fluoro-3-[[[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]amino]-hydroxymethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-4-fluoro-3-[[[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]amino]-hydroxymethyl]benzenesulfonamide
PubChem CID163541546
Molecular FormulaC19H24F2N2O3S
Molecular Weight398.48 g/mol
Exact Mass398.15
IUPAC NameN-cyclohexyl-4-fluoro-3-[[[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]amino]-hydroxymethyl]benzenesulfonamide
SMILESC=C/C(=C\C=C\F)NC(O)c1cc(S(=O)(=O)NC2CCCCC2)ccc1F
InChIInChI=1S/C19H24F2N2O3S/c1-2-14(9-6-12-20)22-19(24)17-13-16(10-11-18(17)21)27(25,26)23-15-7-4-3-5-8-15/h2,6,9-13,15,19,22-24H,1,3-5,7-8H2/b12-6+,14-9+
InChIKeyFBMRKCKUMFCDSO-WZGXVBCRSA-N
XLogP3.57
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-fluoro-3-[[[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]amino]-hydroxymethyl]benzenesulfonamide?
The IUPAC name of N-cyclohexyl-4-fluoro-3-[[[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]amino]-hydroxymethyl]benzenesulfonamide (CID 163541546) is N-cyclohexyl-4-fluoro-3-[[[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]amino]-hydroxymethyl]benzenesulfonamide.
What is the SMILES notation for N-cyclohexyl-4-fluoro-3-[[[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]amino]-hydroxymethyl]benzenesulfonamide?
The canonical SMILES for N-cyclohexyl-4-fluoro-3-[[[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]amino]-hydroxymethyl]benzenesulfonamide is C=C/C(=C\C=C\F)NC(O)c1cc(S(=O)(=O)NC2CCCCC2)ccc1F.
What is the InChIKey of N-cyclohexyl-4-fluoro-3-[[[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]amino]-hydroxymethyl]benzenesulfonamide?
The InChIKey is FBMRKCKUMFCDSO-WZGXVBCRSA-N. The full InChI is InChI=1S/C19H24F2N2O3S/c1-2-14(9-6-12-20)22-19(24)17-13-16(10-11-18(17)21)27(25,26)23-15-7-4-3-5-8-15/h2,6,9-13,15,19,22-24H,1,3-5,7-8H2/b12-6+,14-9+.
What are the key properties of N-cyclohexyl-4-fluoro-3-[[[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]amino]-hydroxymethyl]benzenesulfonamide?
N-cyclohexyl-4-fluoro-3-[[[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]amino]-hydroxymethyl]benzenesulfonamide has a molecular weight of 398.48 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-fluoro-3-[[[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]amino]-hydroxymethyl]benzenesulfonamide is sourced from PubChem (CID 163541546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).