(1S,4S)-2-methyl-5-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane

C17H26N2O2S — CID 25192960

IUPAC(1S,4S)-2-methyl-5-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C)cc1
InChIInChI=1S/C17H26N2O2S/c1-5-17(2,3)13-6-8-16(9-7-13)22(20,21)19-12-14-10-15(19)11-18(14)4/h6-9,14-15H,5,10-12H2,1-4H3/t14-,15-/m0/s1
InChIKeyXDKVEUDMMCQXAH-GJZGRUSLSA-N
MW322.47 g/mol
LogP2.45
Rot. Bonds4

About (1S,4S)-2-methyl-5-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane

(1S,4S)-2-methyl-5-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 25192960) has the molecular formula C17H26N2O2S and a molecular weight of 322.47 g/mol. Its IUPAC name is (1S,4S)-2-methyl-5-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-2-methyl-5-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane
PubChem CID25192960
Molecular FormulaC17H26N2O2S
Molecular Weight322.47 g/mol
Exact Mass322.17
IUPAC Name(1S,4S)-2-methyl-5-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C)cc1
InChIInChI=1S/C17H26N2O2S/c1-5-17(2,3)13-6-8-16(9-7-13)22(20,21)19-12-14-10-15(19)11-18(14)4/h6-9,14-15H,5,10-12H2,1-4H3/t14-,15-/m0/s1
InChIKeyXDKVEUDMMCQXAH-GJZGRUSLSA-N
XLogP2.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-methyl-5-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-2-methyl-5-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane (CID 25192960) is (1S,4S)-2-methyl-5-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-2-methyl-5-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-2-methyl-5-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane is CCC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C)cc1.
What is the InChIKey of (1S,4S)-2-methyl-5-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is XDKVEUDMMCQXAH-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H26N2O2S/c1-5-17(2,3)13-6-8-16(9-7-13)22(20,21)19-12-14-10-15(19)11-18(14)4/h6-9,14-15H,5,10-12H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of (1S,4S)-2-methyl-5-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane?
(1S,4S)-2-methyl-5-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 322.47 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-methyl-5-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 25192960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).