N-(1-adamantylmethyl)-1,3-dimethylpyrazole-4-sulfonamide

C16H25N3O2S — CID 17022525

IUPACN-(1-adamantylmethyl)-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)cc1S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25N3O2S/c1-11-15(9-19(2)18-11)22(20,21)17-10-16-6-12-3-13(7-16)5-14(4-12)8-16/h9,12-14,17H,3-8,10H2,1-2H3
InChIKeyKBSMFEVLEHDDNI-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.22
Rot. Bonds4

About N-(1-adamantylmethyl)-1,3-dimethylpyrazole-4-sulfonamide

N-(1-adamantylmethyl)-1,3-dimethylpyrazole-4-sulfonamide (PubChem CID 17022525) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-1,3-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-1,3-dimethylpyrazole-4-sulfonamide
PubChem CID17022525
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC NameN-(1-adamantylmethyl)-1,3-dimethylpyrazole-4-sulfonamide
SMILESCc1nn(C)cc1S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25N3O2S/c1-11-15(9-19(2)18-11)22(20,21)17-10-16-6-12-3-13(7-16)5-14(4-12)8-16/h9,12-14,17H,3-8,10H2,1-2H3
InChIKeyKBSMFEVLEHDDNI-UHFFFAOYSA-N
XLogP2.22
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-1,3-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-(1-adamantylmethyl)-1,3-dimethylpyrazole-4-sulfonamide (CID 17022525) is N-(1-adamantylmethyl)-1,3-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-(1-adamantylmethyl)-1,3-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-(1-adamantylmethyl)-1,3-dimethylpyrazole-4-sulfonamide is Cc1nn(C)cc1S(=O)(=O)NCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantylmethyl)-1,3-dimethylpyrazole-4-sulfonamide?
The InChIKey is KBSMFEVLEHDDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-11-15(9-19(2)18-11)22(20,21)17-10-16-6-12-3-13(7-16)5-14(4-12)8-16/h9,12-14,17H,3-8,10H2,1-2H3.
What are the key properties of N-(1-adamantylmethyl)-1,3-dimethylpyrazole-4-sulfonamide?
N-(1-adamantylmethyl)-1,3-dimethylpyrazole-4-sulfonamide has a molecular weight of 323.46 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-1,3-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 17022525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).