(1S,2R,4R)-N-(1-phenylpyrazol-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide

C16H18N4O3S — CID 167960421

IUPAC(1S,2R,4R)-N-(1-phenylpyrazol-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccn(-c2ccccc2)n1)[C@@H]1C[C@H]2CC[C@@H]1N2
InChIInChI=1S/C16H18N4O3S/c21-16(13-10-11-6-7-14(13)17-11)19-24(22,23)15-8-9-20(18-15)12-4-2-1-3-5-12/h1-5,8-9,11,13-14,17H,6-7,10H2,(H,19,21)/t11-,13-,14+/m1/s1
InChIKeyNFRKVIVQBWFXRI-BNOWGMLFSA-N
MW346.41 g/mol
LogP0.82
Rot. Bonds4

About (1S,2R,4R)-N-(1-phenylpyrazol-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4R)-N-(1-phenylpyrazol-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 167960421) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is (1S,2R,4R)-N-(1-phenylpyrazol-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4R)-N-(1-phenylpyrazol-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID167960421
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name(1S,2R,4R)-N-(1-phenylpyrazol-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccn(-c2ccccc2)n1)[C@@H]1C[C@H]2CC[C@@H]1N2
InChIInChI=1S/C16H18N4O3S/c21-16(13-10-11-6-7-14(13)17-11)19-24(22,23)15-8-9-20(18-15)12-4-2-1-3-5-12/h1-5,8-9,11,13-14,17H,6-7,10H2,(H,19,21)/t11-,13-,14+/m1/s1
InChIKeyNFRKVIVQBWFXRI-BNOWGMLFSA-N
XLogP0.82
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-N-(1-phenylpyrazol-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4R)-N-(1-phenylpyrazol-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide (CID 167960421) is (1S,2R,4R)-N-(1-phenylpyrazol-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4R)-N-(1-phenylpyrazol-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4R)-N-(1-phenylpyrazol-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide is O=C(NS(=O)(=O)c1ccn(-c2ccccc2)n1)[C@@H]1C[C@H]2CC[C@@H]1N2.
What is the InChIKey of (1S,2R,4R)-N-(1-phenylpyrazol-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is NFRKVIVQBWFXRI-BNOWGMLFSA-N. The full InChI is InChI=1S/C16H18N4O3S/c21-16(13-10-11-6-7-14(13)17-11)19-24(22,23)15-8-9-20(18-15)12-4-2-1-3-5-12/h1-5,8-9,11,13-14,17H,6-7,10H2,(H,19,21)/t11-,13-,14+/m1/s1.
What are the key properties of (1S,2R,4R)-N-(1-phenylpyrazol-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4R)-N-(1-phenylpyrazol-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-N-(1-phenylpyrazol-3-yl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 167960421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).