4-chloro-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-nitrobenzenesulfonamide

C17H16ClN5O4S — CID 55913910

IUPAC4-chloro-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-nitrobenzenesulfonamide
SMILESCc1cc(C)n(-c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])cn2)n1
InChIInChI=1S/C17H16ClN5O4S/c1-11-7-12(2)22(21-11)17-6-3-13(9-19-17)10-20-28(26,27)16-5-4-14(18)8-15(16)23(24)25/h3-9,20H,10H2,1-2H3
InChIKeyZVIFJIXDXWBMTG-UHFFFAOYSA-N
MW421.87 g/mol
LogP2.92
Rot. Bonds6

About 4-chloro-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-nitrobenzenesulfonamide

4-chloro-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-nitrobenzenesulfonamide (PubChem CID 55913910) has the molecular formula C17H16ClN5O4S and a molecular weight of 421.87 g/mol. Its IUPAC name is 4-chloro-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-nitrobenzenesulfonamide
PubChem CID55913910
Molecular FormulaC17H16ClN5O4S
Molecular Weight421.87 g/mol
Exact Mass421.06
IUPAC Name4-chloro-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-nitrobenzenesulfonamide
SMILESCc1cc(C)n(-c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])cn2)n1
InChIInChI=1S/C17H16ClN5O4S/c1-11-7-12(2)22(21-11)17-6-3-13(9-19-17)10-20-28(26,27)16-5-4-14(18)8-15(16)23(24)25/h3-9,20H,10H2,1-2H3
InChIKeyZVIFJIXDXWBMTG-UHFFFAOYSA-N
XLogP2.92
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.87
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3,5-difluorobenzenesulfonamide
CID 47065133
(E)-2-(4-chlorophenyl)-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]ethenesulfonamide
CID 55914931
(2R)-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]butane-2-sulfonamide
CID 95974510
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-8-nitroquinolin-4-amine
CID 133436778
4-chloro-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 37262748
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 55914416
N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 19872494
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-1-(4-methylphenyl)methanamine
CID 47052510
5-chloro-N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-2-methylbenzenesulfonamide
CID 122293202
4-chloro-2-nitro-N-[(1-phenylpyrazol-3-yl)methyl]benzenesulfonamide
CID 78889910
4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62665331
N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-6-methylpyridin-2-amine
CID 133482153

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 4-chloro-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-nitrobenzenesulfonamide (CID 55913910) is 4-chloro-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-nitrobenzenesulfonamide is Cc1cc(C)n(-c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])cn2)n1.
What is the InChIKey of 4-chloro-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-nitrobenzenesulfonamide?
The InChIKey is ZVIFJIXDXWBMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O4S/c1-11-7-12(2)22(21-11)17-6-3-13(9-19-17)10-20-28(26,27)16-5-4-14(18)8-15(16)23(24)25/h3-9,20H,10H2,1-2H3.
What are the key properties of 4-chloro-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-nitrobenzenesulfonamide?
4-chloro-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-nitrobenzenesulfonamide has a molecular weight of 421.87 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 55913910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).