(1S,6R)-2-(1-phenylpyrazol-4-yl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carboxamide

C16H18N4O3S — CID 166281986

IUPAC(1S,6R)-2-(1-phenylpyrazol-4-yl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carboxamide
SMILESNC(=O)[C@]12C[C@H]1CCCN2S(=O)(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H18N4O3S/c17-15(21)16-9-12(16)5-4-8-20(16)24(22,23)14-10-18-19(11-14)13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9H2,(H2,17,21)/t12-,16+/m1/s1
InChIKeyKSWXDKHUIOHNIC-WBMJQRKESA-N
MW346.41 g/mol
LogP0.90
Rot. Bonds4

About (1S,6R)-2-(1-phenylpyrazol-4-yl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carboxamide

(1S,6R)-2-(1-phenylpyrazol-4-yl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carboxamide (PubChem CID 166281986) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is (1S,6R)-2-(1-phenylpyrazol-4-yl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,6R)-2-(1-phenylpyrazol-4-yl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carboxamide
PubChem CID166281986
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name(1S,6R)-2-(1-phenylpyrazol-4-yl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carboxamide
SMILESNC(=O)[C@]12C[C@H]1CCCN2S(=O)(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C16H18N4O3S/c17-15(21)16-9-12(16)5-4-8-20(16)24(22,23)14-10-18-19(11-14)13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9H2,(H2,17,21)/t12-,16+/m1/s1
InChIKeyKSWXDKHUIOHNIC-WBMJQRKESA-N
XLogP0.90
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1-phenylpyrazol-4-yl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969606
N-methyl-1-[1-(1-phenylpyrazol-4-yl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 119991320
(3R)-1-(1-phenylpyrazol-4-yl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962892
1-[1-(1-phenylpyrazol-4-yl)sulfonylpiperidin-2-yl]propan-1-one
CID 166221559
N-methyl-1-(1-phenylpyrazol-4-yl)sulfonylpiperidine-2-carboxamide
CID 51094154
3,3-dimethyl-1-(1-phenylpyrazol-4-yl)sulfonylpiperidin-4-amine;hydrochloride
CID 120779609
N-methyl-1-(1-phenylpyrazol-4-yl)sulfonylpiperidin-4-amine;hydrochloride
CID 119980335
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 66260903
N-[2-(aminomethyl)cyclohexyl]-1-phenylpyrazole-4-sulfonamide
CID 119986497
N-cyclopentyl-1-phenylpyrazole-4-sulfonamide
CID 47439844
[(2R)-1-[1-(4-methylphenyl)pyrazol-4-yl]sulfonylpyrrolidin-2-yl]methanesulfonamide
CID 97257956
N-(2-amino-1-cyclopropylethyl)-1-phenylpyrazole-4-sulfonamide
CID 119987043

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-2-(1-phenylpyrazol-4-yl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carboxamide?
The IUPAC name of (1S,6R)-2-(1-phenylpyrazol-4-yl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carboxamide (CID 166281986) is (1S,6R)-2-(1-phenylpyrazol-4-yl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carboxamide.
What is the SMILES notation for (1S,6R)-2-(1-phenylpyrazol-4-yl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carboxamide?
The canonical SMILES for (1S,6R)-2-(1-phenylpyrazol-4-yl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carboxamide is NC(=O)[C@]12C[C@H]1CCCN2S(=O)(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of (1S,6R)-2-(1-phenylpyrazol-4-yl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carboxamide?
The InChIKey is KSWXDKHUIOHNIC-WBMJQRKESA-N. The full InChI is InChI=1S/C16H18N4O3S/c17-15(21)16-9-12(16)5-4-8-20(16)24(22,23)14-10-18-19(11-14)13-6-2-1-3-7-13/h1-3,6-7,10-12H,4-5,8-9H2,(H2,17,21)/t12-,16+/m1/s1.
What are the key properties of (1S,6R)-2-(1-phenylpyrazol-4-yl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carboxamide?
(1S,6R)-2-(1-phenylpyrazol-4-yl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-2-(1-phenylpyrazol-4-yl)sulfonyl-2-azabicyclo[4.1.0]heptane-1-carboxamide is sourced from PubChem (CID 166281986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).