N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-[[3-(hydrazinecarbonyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzenesulfonamide

C19H19ClF4N6O4S — CID 5171701

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-[[3-(hydrazinecarbonyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzenesulfonamide
SMILESNNC(=O)C1=NOC(CN(CCNc2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H19ClF4N6O4S/c20-15-7-11(19(22,23)24)9-27-17(15)26-5-6-30(10-13-8-16(29-34-13)18(31)28-25)35(32,33)14-3-1-12(21)2-4-14/h1-4,7,9,13H,5-6,8,10,25H2,(H,26,27)(H,28,31)
InChIKeyOAXSBDNTLCDZOY-UHFFFAOYSA-N
MW538.91 g/mol
LogP2.13
Rot. Bonds9

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-[[3-(hydrazinecarbonyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzenesulfonamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-[[3-(hydrazinecarbonyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzenesulfonamide (PubChem CID 5171701) has the molecular formula C19H19ClF4N6O4S and a molecular weight of 538.91 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-[[3-(hydrazinecarbonyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-[[3-(hydrazinecarbonyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzenesulfonamide
PubChem CID5171701
Molecular FormulaC19H19ClF4N6O4S
Molecular Weight538.91 g/mol
Exact Mass538.08
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-[[3-(hydrazinecarbonyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzenesulfonamide
SMILESNNC(=O)C1=NOC(CN(CCNc2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C19H19ClF4N6O4S/c20-15-7-11(19(22,23)24)9-27-17(15)26-5-6-30(10-13-8-16(29-34-13)18(31)28-25)35(32,33)14-3-1-12(21)2-4-14/h1-4,7,9,13H,5-6,8,10,25H2,(H,26,27)(H,28,31)
InChIKeyOAXSBDNTLCDZOY-UHFFFAOYSA-N
XLogP2.13
TPSA139.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.91
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-[[3-(hydrazinecarbonyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-[[3-(hydrazinecarbonyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzenesulfonamide (CID 5171701) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-[[3-(hydrazinecarbonyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-[[3-(hydrazinecarbonyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-[[3-(hydrazinecarbonyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzenesulfonamide is NNC(=O)C1=NOC(CN(CCNc2ncc(C(F)(F)F)cc2Cl)S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-[[3-(hydrazinecarbonyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzenesulfonamide?
The InChIKey is OAXSBDNTLCDZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF4N6O4S/c20-15-7-11(19(22,23)24)9-27-17(15)26-5-6-30(10-13-8-16(29-34-13)18(31)28-25)35(32,33)14-3-1-12(21)2-4-14/h1-4,7,9,13H,5-6,8,10,25H2,(H,26,27)(H,28,31).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-[[3-(hydrazinecarbonyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzenesulfonamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-[[3-(hydrazinecarbonyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzenesulfonamide has a molecular weight of 538.91 g/mol, XLogP of 2.13, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-4-fluoro-N-[[3-(hydrazinecarbonyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 5171701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).