N-(5-chloro-1-methylpyrazol-4-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide

C12H13ClN4O4S — CID 126823955

IUPACN-(5-chloro-1-methylpyrazol-4-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2cnn(C)c2Cl)c1C
InChIInChI=1S/C12H13ClN4O4S/c1-7-4-9(17(18)19)5-11(8(7)2)22(20,21)15-10-6-14-16(3)12(10)13/h4-6,15H,1-3H3
InChIKeySPOHUSOHSDWLKK-UHFFFAOYSA-N
MW344.78 g/mol
LogP2.40
Rot. Bonds4

About N-(5-chloro-1-methylpyrazol-4-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide

N-(5-chloro-1-methylpyrazol-4-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 126823955) has the molecular formula C12H13ClN4O4S and a molecular weight of 344.78 g/mol. Its IUPAC name is N-(5-chloro-1-methylpyrazol-4-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-chloro-1-methylpyrazol-4-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
PubChem CID126823955
Molecular FormulaC12H13ClN4O4S
Molecular Weight344.78 g/mol
Exact Mass344.03
IUPAC NameN-(5-chloro-1-methylpyrazol-4-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2cnn(C)c2Cl)c1C
InChIInChI=1S/C12H13ClN4O4S/c1-7-4-9(17(18)19)5-11(8(7)2)22(20,21)15-10-6-14-16(3)12(10)13/h4-6,15H,1-3H3
InChIKeySPOHUSOHSDWLKK-UHFFFAOYSA-N
XLogP2.40
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.78
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-chloro-2-methylphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 26486969
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
2,3-dimethyl-5-nitro-N-[4-(1,3-oxazol-5-yl)phenyl]benzenesulfonamide
CID 87008464
N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019
N-(2-fluoro-3-hydroxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 75393186
N-(2-amino-3-nitrophenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 75456692
N-(3-chloro-2-ethoxyphenyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 60579062
2,3-dimethyl-5-nitro-N-[4-(tetrazol-1-yl)phenyl]benzenesulfonamide
CID 24510066
4-[(2,3-dimethyl-5-nitrophenyl)sulfonylamino]benzamide
CID 26487023
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 35544176
1-ethyl-5-methyl-N-(2-methyl-4-nitrophenyl)pyrazole-4-sulfonamide
CID 22774298
N-(2-chloroprop-2-enyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 115638692

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1-methylpyrazol-4-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(5-chloro-1-methylpyrazol-4-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide (CID 126823955) is N-(5-chloro-1-methylpyrazol-4-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(5-chloro-1-methylpyrazol-4-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(5-chloro-1-methylpyrazol-4-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2cnn(C)c2Cl)c1C.
What is the InChIKey of N-(5-chloro-1-methylpyrazol-4-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is SPOHUSOHSDWLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O4S/c1-7-4-9(17(18)19)5-11(8(7)2)22(20,21)15-10-6-14-16(3)12(10)13/h4-6,15H,1-3H3.
What are the key properties of N-(5-chloro-1-methylpyrazol-4-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide?
N-(5-chloro-1-methylpyrazol-4-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 344.78 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1-methylpyrazol-4-yl)-2,3-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 126823955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).