1-amino-2-(benzenesulfonyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]guanidine

C13H12ClF3N6O2S — CID 3824235

IUPAC1-amino-2-(benzenesulfonyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]guanidine
SMILESNNC(=NS(=O)(=O)c1ccccc1)NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H12ClF3N6O2S/c14-10-6-8(13(15,16)17)7-19-11(10)21-22-12(20-18)23-26(24,25)9-4-2-1-3-5-9/h1-7H,18H2,(H,19,21)(H2,20,22,23)
InChIKeyQQDNWHJDHXFAOQ-UHFFFAOYSA-N
MW408.79 g/mol
LogP1.88
Rot. Bonds4

About 1-amino-2-(benzenesulfonyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]guanidine

1-amino-2-(benzenesulfonyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]guanidine (PubChem CID 3824235) has the molecular formula C13H12ClF3N6O2S and a molecular weight of 408.79 g/mol. Its IUPAC name is 1-amino-2-(benzenesulfonyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]guanidine.

Molecular Properties

Compound Name1-amino-2-(benzenesulfonyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]guanidine
PubChem CID3824235
Molecular FormulaC13H12ClF3N6O2S
Molecular Weight408.79 g/mol
Exact Mass408.04
IUPAC Name1-amino-2-(benzenesulfonyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]guanidine
SMILESNNC(=NS(=O)(=O)c1ccccc1)NNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H12ClF3N6O2S/c14-10-6-8(13(15,16)17)7-19-11(10)21-22-12(20-18)23-26(24,25)9-4-2-1-3-5-9/h1-7H,18H2,(H,19,21)(H2,20,22,23)
InChIKeyQQDNWHJDHXFAOQ-UHFFFAOYSA-N
XLogP1.88
TPSA121.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.79
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-amino-2-(benzenesulfonyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]guanidine with MolForge

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Related Compounds

N'-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-2,4-difluorobenzenesulfonohydrazide
CID 4851243
N-benzyl-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]benzenesulfonamide
CID 2800731
N-(5-chloropyridin-2-yl)benzenesulfonamide
CID 555746
N-(5-chloropyridin-2-yl)-4-methylbenzenesulfonamide
CID 812019
N-(5-chloropyridin-2-yl)-4-fluorobenzenesulfonamide
CID 794044
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methylmethanesulfonohydrazide
CID 1476490
N-allyl-4-chloro-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methylbenzenesulfonohydrazide
CID 1487243
1-[[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]amino]-3-phenylthiourea
CID 2426236
N1-(2-pyridyl)-2-chloro-4-(trifluoromethyl)benzene-1-sulfonamide
CID 2739437
N-allyl-2,5-dichloro-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methylbenzenesulfonohydrazide
CID 3521948
N-allyl-N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N'-methyl-3-(trifluoromethyl)benzenesulfonohydrazide
CID 4639971
N'-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzenesulfonohydrazide
CID 4851242

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(benzenesulfonyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]guanidine?
The IUPAC name of 1-amino-2-(benzenesulfonyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]guanidine (CID 3824235) is 1-amino-2-(benzenesulfonyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]guanidine.
What is the SMILES notation for 1-amino-2-(benzenesulfonyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]guanidine?
The canonical SMILES for 1-amino-2-(benzenesulfonyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]guanidine is NNC(=NS(=O)(=O)c1ccccc1)NNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-amino-2-(benzenesulfonyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]guanidine?
The InChIKey is QQDNWHJDHXFAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N6O2S/c14-10-6-8(13(15,16)17)7-19-11(10)21-22-12(20-18)23-26(24,25)9-4-2-1-3-5-9/h1-7H,18H2,(H,19,21)(H2,20,22,23).
What are the key properties of 1-amino-2-(benzenesulfonyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]guanidine?
1-amino-2-(benzenesulfonyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]guanidine has a molecular weight of 408.79 g/mol, XLogP of 1.88, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(benzenesulfonyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]guanidine is sourced from PubChem (CID 3824235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).