N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]morpholine-4-carboximidamide

C17H17ClF3N5O3S — CID 3543207

IUPACN'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]morpholine-4-carboximidamide
SMILESO=S(=O)(N=C(NNc1ncc(C(F)(F)F)cc1Cl)N1CCOCC1)c1ccccc1
InChIInChI=1S/C17H17ClF3N5O3S/c18-14-10-12(17(19,20)21)11-22-15(14)23-24-16(26-6-8-29-9-7-26)25-30(27,28)13-4-2-1-3-5-13/h1-5,10-11H,6-9H2,(H,22,23)(H,24,25)
InChIKeyKYWSNCFSECYWNB-UHFFFAOYSA-N
MW463.87 g/mol
LogP2.75
Rot. Bonds4

About N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]morpholine-4-carboximidamide

N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]morpholine-4-carboximidamide (PubChem CID 3543207) has the molecular formula C17H17ClF3N5O3S and a molecular weight of 463.87 g/mol. Its IUPAC name is N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]morpholine-4-carboximidamide
PubChem CID3543207
Molecular FormulaC17H17ClF3N5O3S
Molecular Weight463.87 g/mol
Exact Mass463.07
IUPAC NameN'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]morpholine-4-carboximidamide
SMILESO=S(=O)(N=C(NNc1ncc(C(F)(F)F)cc1Cl)N1CCOCC1)c1ccccc1
InChIInChI=1S/C17H17ClF3N5O3S/c18-14-10-12(17(19,20)21)11-22-15(14)23-24-16(26-6-8-29-9-7-26)25-30(27,28)13-4-2-1-3-5-13/h1-5,10-11H,6-9H2,(H,22,23)(H,24,25)
InChIKeyKYWSNCFSECYWNB-UHFFFAOYSA-N
XLogP2.75
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.87
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,4-difluorobenzenesulfonohydrazide
CID 4851243
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide
CID 4851242
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-fluoro-N'-methylbenzenesulfonohydrazide
CID 1476864
4-chloro-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methylbenzenesulfonohydrazide
CID 1487239
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-5-morpholin-4-ylsulfonylpyridin-2-amine
CID 2999480
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(2,4-difluorophenyl)sulfonylpiperazine
CID 6737389
4-chloro-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 17520979
4-chloro-N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-2-(trifluoromethyl)benzenesulfonamide
CID 35402553
1-(Benzenesulfonyl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 2741626
N'-(benzenesulfonyl)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanehydrazide
CID 69927551
4-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(3-fluorophenyl)sulfonyl]-1-piperazinecarboxamide
CID 1500240
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 1500248

Frequently Asked Questions

What is the IUPAC name of N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]morpholine-4-carboximidamide?
The IUPAC name of N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]morpholine-4-carboximidamide (CID 3543207) is N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]morpholine-4-carboximidamide.
What is the SMILES notation for N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]morpholine-4-carboximidamide?
The canonical SMILES for N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]morpholine-4-carboximidamide is O=S(=O)(N=C(NNc1ncc(C(F)(F)F)cc1Cl)N1CCOCC1)c1ccccc1.
What is the InChIKey of N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]morpholine-4-carboximidamide?
The InChIKey is KYWSNCFSECYWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N5O3S/c18-14-10-12(17(19,20)21)11-22-15(14)23-24-16(26-6-8-29-9-7-26)25-30(27,28)13-4-2-1-3-5-13/h1-5,10-11H,6-9H2,(H,22,23)(H,24,25).
What are the key properties of N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]morpholine-4-carboximidamide?
N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]morpholine-4-carboximidamide has a molecular weight of 463.87 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(benzenesulfonyl)-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]morpholine-4-carboximidamide is sourced from PubChem (CID 3543207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).