N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide

C17H19ClFN5O5S2 — CID 126508848

IUPACN-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide
SMILESNNC(=O)c1ccc(CN(c2ccc(F)c(Cl)c2)S(=O)(=O)N2CCS(=O)(=O)CC2)nc1
InChIInChI=1S/C17H19ClFN5O5S2/c18-15-9-14(3-4-16(15)19)24(11-13-2-1-12(10-21-13)17(25)22-20)31(28,29)23-5-7-30(26,27)8-6-23/h1-4,9-10H,5-8,11,20H2,(H,22,25)
InChIKeyFIPORMSJLVMZAQ-UHFFFAOYSA-N
MW491.95 g/mol
LogP0.46
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide

N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide (PubChem CID 126508848) has the molecular formula C17H19ClFN5O5S2 and a molecular weight of 491.95 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide
PubChem CID126508848
Molecular FormulaC17H19ClFN5O5S2
Molecular Weight491.95 g/mol
Exact Mass491.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide
SMILESNNC(=O)c1ccc(CN(c2ccc(F)c(Cl)c2)S(=O)(=O)N2CCS(=O)(=O)CC2)nc1
InChIInChI=1S/C17H19ClFN5O5S2/c18-15-9-14(3-4-16(15)19)24(11-13-2-1-12(10-21-13)17(25)22-20)31(28,29)23-5-7-30(26,27)8-6-23/h1-4,9-10H,5-8,11,20H2,(H,22,25)
InChIKeyFIPORMSJLVMZAQ-UHFFFAOYSA-N
XLogP0.46
TPSA142.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.95
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-N-phenyl-1,4-thiazinane-4-sulfonamide
CID 126509045
N-(3-chloro-4-fluorophenyl)-3-(dimethylamino)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]pyrrolidine-1-carboxamide
CID 134584865
methyl 4-[(3-chloro-4-fluoro-N-(4-methylpiperazin-1-yl)sulfonylanilino)methyl]benzoate
CID 126545884
methyl 6-[(3-chloro-4-fluoro-N-[1-(oxetan-3-yl)piperidin-4-yl]sulfonylanilino)methyl]pyridine-3-carboxylate
CID 126541103
N-(4-chlorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]morpholine-4-carboxamide
CID 140894803
N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-N-(4-phenoxyphenyl)-1,4-thiazinane-4-carboxamide
CID 140894505
(3R)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-3-methyl-N-(3-methylphenyl)-4-(oxetan-3-yl)piperazine-1-sulfonamide
CID 126508745
methyl 6-[(4-chloro-N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)anilino)methyl]pyridine-3-carboxylate
CID 140894486
2-(3-chloro-4-fluorophenyl)-2-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]morpholine-4-carboxamide
CID 134584108
N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-N-(4-pyridin-3-ylphenyl)-1,4-thiazinane-4-carboxamide
CID 140894947
N-(3-chloro-4-fluorophenyl)-N-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894719
6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid
CID 175179247

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide (CID 126508848) is N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide is NNC(=O)c1ccc(CN(c2ccc(F)c(Cl)c2)S(=O)(=O)N2CCS(=O)(=O)CC2)nc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide?
The InChIKey is FIPORMSJLVMZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN5O5S2/c18-15-9-14(3-4-16(15)19)24(11-13-2-1-12(10-21-13)17(25)22-20)31(28,29)23-5-7-30(26,27)8-6-23/h1-4,9-10H,5-8,11,20H2,(H,22,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide?
N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide has a molecular weight of 491.95 g/mol, XLogP of 0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N-[[5-(hydrazinecarbonyl)-2-pyridinyl]methyl]-1,1-dioxo-1,4-thiazinane-4-sulfonamide is sourced from PubChem (CID 126508848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).