N-[4-(1-adamantylsulfamoyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide

C21H28N4O4S2 — CID 22202889

IUPACN-[4-(1-adamantylsulfamoyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H28N4O4S2/c1-14-20(13-25(2)22-14)31(28,29)23-18-3-5-19(6-4-18)30(26,27)24-21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,13,15-17,23-24H,7-12H2,1-2H3
InChIKeyRXPMSYJDGQEAEO-UHFFFAOYSA-N
MW464.61 g/mol
LogP2.78
Rot. Bonds6

About N-[4-(1-adamantylsulfamoyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide

N-[4-(1-adamantylsulfamoyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 22202889) has the molecular formula C21H28N4O4S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[4-(1-adamantylsulfamoyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(1-adamantylsulfamoyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide
PubChem CID22202889
Molecular FormulaC21H28N4O4S2
Molecular Weight464.61 g/mol
Exact Mass464.16
IUPAC NameN-[4-(1-adamantylsulfamoyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C21H28N4O4S2/c1-14-20(13-25(2)22-14)31(28,29)23-18-3-5-19(6-4-18)30(26,27)24-21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,13,15-17,23-24H,7-12H2,1-2H3
InChIKeyRXPMSYJDGQEAEO-UHFFFAOYSA-N
XLogP2.78
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-dimethyl-N-(4-sulfamoylphenyl)pyrazole-4-sulfonamide
CID 22774819
N-[4-(tert-butylsulfamoyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 17383073
N-[4-(ethylsulfamoyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 22203398
1,3-dimethyl-N-phenylpyrazole-4-sulfonamide
CID 17377259
N-(4-ethylphenyl)-1,3-dimethylpyrazole-4-sulfonamide
CID 22773854
N-(1-adamantyl)-1-ethyl-3-methylpyrazole-4-sulfonamide
CID 19681563
N-[4-(1-adamantylsulfamoyl)phenyl]thiophene-2-sulfonamide
CID 22202875
N-(1-adamantyl)-4-(1-methyltetrazol-5-yl)benzenesulfonamide
CID 23541008
N-[4-(4-fluorophenoxy)phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 16676255
N-(1-adamantyl)-4-propan-2-ylbenzenesulfonamide
CID 19681548
4-acetyl-N-(1-adamantyl)benzenesulfonamide
CID 7937979
4-(1-adamantylsulfamoyl)benzoate
CID 7119512

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-adamantylsulfamoyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[4-(1-adamantylsulfamoyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide (CID 22202889) is N-[4-(1-adamantylsulfamoyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-(1-adamantylsulfamoyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-(1-adamantylsulfamoyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide is Cc1nn(C)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[4-(1-adamantylsulfamoyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide?
The InChIKey is RXPMSYJDGQEAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S2/c1-14-20(13-25(2)22-14)31(28,29)23-18-3-5-19(6-4-18)30(26,27)24-21-10-15-7-16(11-21)9-17(8-15)12-21/h3-6,13,15-17,23-24H,7-12H2,1-2H3.
What are the key properties of N-[4-(1-adamantylsulfamoyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide?
N-[4-(1-adamantylsulfamoyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 464.61 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-adamantylsulfamoyl)phenyl]-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 22202889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).