N-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]benzenesulfonamide

C22H22N4O4S — CID 163946657

IUPACN-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]benzenesulfonamide
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C22H22N4O4S/c1-22(2,3)13-12-16-15-25(4)23-21(16)19-14-17(26(27)28)10-11-20(19)24-31(29,30)18-8-6-5-7-9-18/h5-11,14-15,24H,1-4H3
InChIKeyRVRPSYRUXKDSPG-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.19
Rot. Bonds5

About N-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]benzenesulfonamide

N-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]benzenesulfonamide (PubChem CID 163946657) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]benzenesulfonamide
PubChem CID163946657
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC NameN-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]benzenesulfonamide
SMILESCn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NS(=O)(=O)c2ccccc2)n1
InChIInChI=1S/C22H22N4O4S/c1-22(2,3)13-12-16-15-25(4)23-21(16)19-14-17(26(27)28)10-11-20(19)24-31(29,30)18-8-6-5-7-9-18/h5-11,14-15,24H,1-4H3
InChIKeyRVRPSYRUXKDSPG-UHFFFAOYSA-N
XLogP4.19
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.19
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,6-difluorophenyl)methyl]-2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitroaniline
CID 11718784
3-[2-[2-(3,5-difluorophenyl)ethyl]-5-nitrophenyl]-4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazole
CID 158232083
N,N'-bis[2-(4-tert-butyl-1-methylpyrazol-3-yl)-4-nitrophenyl]-2,2-dimethylpropane-1,3-diamine
CID 89283886
2-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]-1-(2-fluoro-5-methylphenyl)ethanone
CID 157103615
N-[2-(methoxymethyl)-4-nitrophenyl]benzenesulfonamide
CID 122158378
2-(4-tert-butyl-1-methylpyrazol-3-yl)-N-[(2,6-difluorophenyl)methyl]-4-nitroaniline
CID 71110815
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
N-[2-(benzenesulfonamido)-4,5-dinitrophenyl]benzenesulfonamide
CID 142740286
2-amino-N-(1,3-dimethylpyrazol-4-yl)-5-nitrobenzenesulfonamide
CID 102807196
4-[1-(benzenesulfonyl)pyrrol-3-yl]-1-methyl-3-(4-nitrophenyl)pyrazole
CID 141182259
1-[2-(benzenesulfonamido)-4-nitrophenyl]-3-phenylurea
CID 158579862
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide
CID 133449174

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]benzenesulfonamide?
The IUPAC name of N-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]benzenesulfonamide (CID 163946657) is N-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]benzenesulfonamide is Cn1cc(C#CC(C)(C)C)c(-c2cc([N+](=O)[O-])ccc2NS(=O)(=O)c2ccccc2)n1.
What is the InChIKey of N-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]benzenesulfonamide?
The InChIKey is RVRPSYRUXKDSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-22(2,3)13-12-16-15-25(4)23-21(16)19-14-17(26(27)28)10-11-20(19)24-31(29,30)18-8-6-5-7-9-18/h5-11,14-15,24H,1-4H3.
What are the key properties of N-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]benzenesulfonamide?
N-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]benzenesulfonamide has a molecular weight of 438.51 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,3-dimethylbut-1-ynyl)-1-methylpyrazol-3-yl]-4-nitrophenyl]benzenesulfonamide is sourced from PubChem (CID 163946657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).