(1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane

C22H31N3O3S — CID 138596112

IUPAC(1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane
SMILESCCCCc1ccc(OC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C22H31N3O3S/c1-4-5-6-17-7-11-20(12-8-17)28-21-13-18-9-10-19(14-21)25(18)29(26,27)22-15(2)23-24-16(22)3/h7-8,11-12,18-19,21H,4-6,9-10,13-14H2,1-3H3,(H,23,24)/t18-,19+,21?
InChIKeyKFNOXWKDOQOBKO-PMSBKCLSSA-N
MW417.58 g/mol
LogP4.13
Rot. Bonds7

About (1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane

(1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane (PubChem CID 138596112) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is (1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane
PubChem CID138596112
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name(1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane
SMILESCCCCc1ccc(OC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1
InChIInChI=1S/C22H31N3O3S/c1-4-5-6-17-7-11-20(12-8-17)28-21-13-18-9-10-19(14-21)25(18)29(26,27)22-15(2)23-24-16(22)3/h7-8,11-12,18-19,21H,4-6,9-10,13-14H2,1-3H3,(H,23,24)/t18-,19+,21?
InChIKeyKFNOXWKDOQOBKO-PMSBKCLSSA-N
XLogP4.13
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane (CID 138596112) is (1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane is CCCCc1ccc(OC2C[C@H]3CC[C@@H](C2)N3S(=O)(=O)c2c(C)n[nH]c2C)cc1.
What is the InChIKey of (1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is KFNOXWKDOQOBKO-PMSBKCLSSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-4-5-6-17-7-11-20(12-8-17)28-21-13-18-9-10-19(14-21)25(18)29(26,27)22-15(2)23-24-16(22)3/h7-8,11-12,18-19,21H,4-6,9-10,13-14H2,1-3H3,(H,23,24)/t18-,19+,21?.
What are the key properties of (1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane?
(1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 417.58 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(4-butylphenoxy)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 138596112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).