1-[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[5-(pyrrolidine-1-carbonyl)-1H-pyrazol-4-yl]methanesulfonamide

C18H26N4O4S — CID 69380393

IUPAC1-[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[5-(pyrrolidine-1-carbonyl)-1H-pyrazol-4-yl]methanesulfonamide
SMILESCC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1cn[nH]c1C(=O)N1CCCC1)C(=O)C2
InChIInChI=1S/C18H26N4O4S/c1-17(2)12-5-6-18(17,14(23)9-12)11-27(25,26)21-13-10-19-20-15(13)16(24)22-7-3-4-8-22/h10,12,21H,3-9,11H2,1-2H3,(H,19,20)/t12?,18-/m1/s1
InChIKeyZQOAVOLLUMTGCD-VMHBGOFLSA-N
MW394.50 g/mol
LogP1.78
Rot. Bonds5

About 1-[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[5-(pyrrolidine-1-carbonyl)-1H-pyrazol-4-yl]methanesulfonamide

1-[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[5-(pyrrolidine-1-carbonyl)-1H-pyrazol-4-yl]methanesulfonamide (PubChem CID 69380393) has the molecular formula C18H26N4O4S and a molecular weight of 394.50 g/mol. Its IUPAC name is 1-[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[5-(pyrrolidine-1-carbonyl)-1H-pyrazol-4-yl]methanesulfonamide.

Molecular Properties

Compound Name1-[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[5-(pyrrolidine-1-carbonyl)-1H-pyrazol-4-yl]methanesulfonamide
PubChem CID69380393
Molecular FormulaC18H26N4O4S
Molecular Weight394.50 g/mol
Exact Mass394.17
IUPAC Name1-[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[5-(pyrrolidine-1-carbonyl)-1H-pyrazol-4-yl]methanesulfonamide
SMILESCC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1cn[nH]c1C(=O)N1CCCC1)C(=O)C2
InChIInChI=1S/C18H26N4O4S/c1-17(2)12-5-6-18(17,14(23)9-12)11-27(25,26)21-13-10-19-20-15(13)16(24)22-7-3-4-8-22/h10,12,21H,3-9,11H2,1-2H3,(H,19,20)/t12?,18-/m1/s1
InChIKeyZQOAVOLLUMTGCD-VMHBGOFLSA-N
XLogP1.78
TPSA112.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[5-(pyrrolidine-1-carbonyl)-1H-pyrazol-4-yl]methanesulfonamide?
The IUPAC name of 1-[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[5-(pyrrolidine-1-carbonyl)-1H-pyrazol-4-yl]methanesulfonamide (CID 69380393) is 1-[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[5-(pyrrolidine-1-carbonyl)-1H-pyrazol-4-yl]methanesulfonamide.
What is the SMILES notation for 1-[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[5-(pyrrolidine-1-carbonyl)-1H-pyrazol-4-yl]methanesulfonamide?
The canonical SMILES for 1-[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[5-(pyrrolidine-1-carbonyl)-1H-pyrazol-4-yl]methanesulfonamide is CC1(C)C2CC[C@@]1(CS(=O)(=O)Nc1cn[nH]c1C(=O)N1CCCC1)C(=O)C2.
What is the InChIKey of 1-[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[5-(pyrrolidine-1-carbonyl)-1H-pyrazol-4-yl]methanesulfonamide?
The InChIKey is ZQOAVOLLUMTGCD-VMHBGOFLSA-N. The full InChI is InChI=1S/C18H26N4O4S/c1-17(2)12-5-6-18(17,14(23)9-12)11-27(25,26)21-13-10-19-20-15(13)16(24)22-7-3-4-8-22/h10,12,21H,3-9,11H2,1-2H3,(H,19,20)/t12?,18-/m1/s1.
What are the key properties of 1-[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[5-(pyrrolidine-1-carbonyl)-1H-pyrazol-4-yl]methanesulfonamide?
1-[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[5-(pyrrolidine-1-carbonyl)-1H-pyrazol-4-yl]methanesulfonamide has a molecular weight of 394.50 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]-N-[5-(pyrrolidine-1-carbonyl)-1H-pyrazol-4-yl]methanesulfonamide is sourced from PubChem (CID 69380393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).