(1S,3R,4S)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane

C20H27N3O4S — CID 124893397

IUPAC(1S,3R,4S)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane
SMILESCCn1ncc(S(=O)(=O)N2[C@H]3CC[C@@H](C3)[C@@H]2COc2cccc(OC)c2)c1C
InChIInChI=1S/C20H27N3O4S/c1-4-22-14(2)20(12-21-22)28(24,25)23-16-9-8-15(10-16)19(23)13-27-18-7-5-6-17(11-18)26-3/h5-7,11-12,15-16,19H,4,8-10,13H2,1-3H3/t15-,16-,19-/m0/s1
InChIKeyHTWLVYNNBKAHJJ-BXWFABGCSA-N
MW405.52 g/mol
LogP2.84
Rot. Bonds7

About (1S,3R,4S)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane

(1S,3R,4S)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 124893397) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is (1S,3R,4S)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,3R,4S)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane
PubChem CID124893397
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name(1S,3R,4S)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane
SMILESCCn1ncc(S(=O)(=O)N2[C@H]3CC[C@@H](C3)[C@@H]2COc2cccc(OC)c2)c1C
InChIInChI=1S/C20H27N3O4S/c1-4-22-14(2)20(12-21-22)28(24,25)23-16-9-8-15(10-16)19(23)13-27-18-7-5-6-17(11-18)26-3/h5-7,11-12,15-16,19H,4,8-10,13H2,1-3H3/t15-,16-,19-/m0/s1
InChIKeyHTWLVYNNBKAHJJ-BXWFABGCSA-N
XLogP2.84
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,3S,4R)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane
CID 98057170
(3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane
CID 110211607
(1R,3R,4R)-2-ethylsulfonyl-3-[(4-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane
CID 98057443
(1S,3R,4S)-3-[(3-methoxyphenoxy)methyl]-2-[(3-methyl-4-pyridinyl)methyl]-2-azabicyclo[2.2.1]heptane
CID 124650177
2-methoxy-1-[(3S)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
CID 110211601
2-methoxy-1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]ethanone
CID 98057140
(1R,3S,4R)-2-ethylsulfonyl-3-[(4-fluorophenoxy)methyl]-2-azabicyclo[2.2.1]heptane
CID 98057319
1-[(1R,3S,4R)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 98057142
1-[(3S)-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 110211602
(3R)-3-[(3-methoxyphenoxy)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptane
CID 46956369
1-ethyl-N-[1-(3-methoxyphenyl)ethyl]-5-methylpyrazole-4-sulfonamide
CID 6464788
(1S,5S)-6-(cyclopropylmethyl)-3-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 133130594

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1S,3R,4S)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane (CID 124893397) is (1S,3R,4S)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,3R,4S)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,3R,4S)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane is CCn1ncc(S(=O)(=O)N2[C@H]3CC[C@@H](C3)[C@@H]2COc2cccc(OC)c2)c1C.
What is the InChIKey of (1S,3R,4S)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is HTWLVYNNBKAHJJ-BXWFABGCSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-4-22-14(2)20(12-21-22)28(24,25)23-16-9-8-15(10-16)19(23)13-27-18-7-5-6-17(11-18)26-3/h5-7,11-12,15-16,19H,4,8-10,13H2,1-3H3/t15-,16-,19-/m0/s1.
What are the key properties of (1S,3R,4S)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane?
(1S,3R,4S)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 405.52 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-2-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3-[(3-methoxyphenoxy)methyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 124893397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).