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

C23H33N3O3S — CID 138597296

IUPAC(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(3-methylbutyl)phenoxy]-8-azabicyclo[3.2.1]octane
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(CCC(C)C)cc1)C2
InChIInChI=1S/C23H33N3O3S/c1-15(2)5-6-18-7-11-21(12-8-18)29-22-13-19-9-10-20(14-22)26(19)30(27,28)23-16(3)24-25-17(23)4/h7-8,11-12,15,19-20,22H,5-6,9-10,13-14H2,1-4H3,(H,24,25)/t19-,20+,22?
InChIKeyXAYIESLVCREUKX-RLAPIPATSA-N
MW431.60 g/mol
LogP4.38
Rot. Bonds7

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

(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(3-methylbutyl)phenoxy]-8-azabicyclo[3.2.1]octane (PubChem CID 138597296) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(3-methylbutyl)phenoxy]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(3-methylbutyl)phenoxy]-8-azabicyclo[3.2.1]octane
PubChem CID138597296
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(3-methylbutyl)phenoxy]-8-azabicyclo[3.2.1]octane
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(CCC(C)C)cc1)C2
InChIInChI=1S/C23H33N3O3S/c1-15(2)5-6-18-7-11-21(12-8-18)29-22-13-19-9-10-20(14-22)26(19)30(27,28)23-16(3)24-25-17(23)4/h7-8,11-12,15,19-20,22H,5-6,9-10,13-14H2,1-4H3,(H,24,25)/t19-,20+,22?
InChIKeyXAYIESLVCREUKX-RLAPIPATSA-N
XLogP4.38
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(3-methylbutyl)phenoxy]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(3-methylbutyl)phenoxy]-8-azabicyclo[3.2.1]octane (CID 138597296) is (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(3-methylbutyl)phenoxy]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(3-methylbutyl)phenoxy]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(3-methylbutyl)phenoxy]-8-azabicyclo[3.2.1]octane is Cc1n[nH]c(C)c1S(=O)(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(CCC(C)C)cc1)C2.
What is the InChIKey of (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(3-methylbutyl)phenoxy]-8-azabicyclo[3.2.1]octane?
The InChIKey is XAYIESLVCREUKX-RLAPIPATSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-15(2)5-6-18-7-11-21(12-8-18)29-22-13-19-9-10-20(14-22)26(19)30(27,28)23-16(3)24-25-17(23)4/h7-8,11-12,15,19-20,22H,5-6,9-10,13-14H2,1-4H3,(H,24,25)/t19-,20+,22?.
What are the key properties of (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(3-methylbutyl)phenoxy]-8-azabicyclo[3.2.1]octane?
(1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(3-methylbutyl)phenoxy]-8-azabicyclo[3.2.1]octane has a molecular weight of 431.60 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-3-[4-(3-methylbutyl)phenoxy]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 138597296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).