N,2,3-trimethyl-5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide

C19H20N4O4S — CID 17495371

IUPACN,2,3-trimethyl-5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1C
InChIInChI=1S/C19H20N4O4S/c1-14-9-18(23(24)25)10-19(15(14)2)28(26,27)21(3)12-16-11-20-22(13-16)17-7-5-4-6-8-17/h4-11,13H,12H2,1-3H3
InChIKeyRVAAJLBYAORCOE-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.22
Rot. Bonds6

About N,2,3-trimethyl-5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide

N,2,3-trimethyl-5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide (PubChem CID 17495371) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N,2,3-trimethyl-5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN,2,3-trimethyl-5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
PubChem CID17495371
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC NameN,2,3-trimethyl-5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1C
InChIInChI=1S/C19H20N4O4S/c1-14-9-18(23(24)25)10-19(15(14)2)28(26,27)21(3)12-16-11-20-22(13-16)17-7-5-4-6-8-17/h4-11,13H,12H2,1-3H3
InChIKeyRVAAJLBYAORCOE-UHFFFAOYSA-N
XLogP3.22
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.22
H-Bond Donors ≤ 50
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,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 17491199
2,3,4-trifluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 26541420
4-chloro-2-fluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide
CID 17495378
N,2,3-trimethyl-N-[(3-methylthiophen-2-yl)methyl]-5-nitrobenzenesulfonamide
CID 51249162
N,3-dimethyl-2-oxo-N-[(1-phenylpyrazol-4-yl)methyl]-1,3-benzoxazole-6-sulfonamide
CID 31534899
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 25468393
4-nitro-1-phenylpyrazole
CID 2755894
N-methyl-N-[methyl-[(1-phenylpyrazol-4-yl)methyl]sulfamoyl]propan-1-amine
CID 71847517
6-chloro-N-methyl-2-oxo-N-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-quinoline-7-sulfonamide
CID 39019816
(E)-N-methyl-3-(4-nitrophenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 27333156
N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 39794990
N,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 86984238

Frequently Asked Questions

What is the IUPAC name of N,2,3-trimethyl-5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of N,2,3-trimethyl-5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide (CID 17495371) is N,2,3-trimethyl-5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for N,2,3-trimethyl-5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for N,2,3-trimethyl-5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)Cc2cnn(-c3ccccc3)c2)c1C.
What is the InChIKey of N,2,3-trimethyl-5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is RVAAJLBYAORCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-14-9-18(23(24)25)10-19(15(14)2)28(26,27)21(3)12-16-11-20-22(13-16)17-7-5-4-6-8-17/h4-11,13H,12H2,1-3H3.
What are the key properties of N,2,3-trimethyl-5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide?
N,2,3-trimethyl-5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 400.46 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,3-trimethyl-5-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 17495371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).