(2S)-1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one

C22H33N3O3S — CID 162650468

IUPAC(2S)-1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CC2CC2C1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H33N3O3S/c1-16(21(26)24-14-17-13-18(17)15-24)23-9-11-25(12-10-23)29(27,28)20-7-5-19(6-8-20)22(2,3)4/h5-8,16-18H,9-15H2,1-4H3/t16-,17?,18?/m0/s1
InChIKeyOSMUDMSNRMWDQP-AOCRQIFASA-N
MW419.59 g/mol
LogP2.16
Rot. Bonds4

About (2S)-1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one

(2S)-1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 162650468) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is (2S)-1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID162650468
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC Name(2S)-1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESC[C@@H](C(=O)N1CC2CC2C1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C22H33N3O3S/c1-16(21(26)24-14-17-13-18(17)15-24)23-9-11-25(12-10-23)29(27,28)20-7-5-19(6-8-20)22(2,3)4/h5-8,16-18H,9-15H2,1-4H3/t16-,17?,18?/m0/s1
InChIKeyOSMUDMSNRMWDQP-AOCRQIFASA-N
XLogP2.16
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 162650468) is (2S)-1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one is C[C@@H](C(=O)N1CC2CC2C1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of (2S)-1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is OSMUDMSNRMWDQP-AOCRQIFASA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-16(21(26)24-14-17-13-18(17)15-24)23-9-11-25(12-10-23)29(27,28)20-7-5-19(6-8-20)22(2,3)4/h5-8,16-18H,9-15H2,1-4H3/t16-,17?,18?/m0/s1.
What are the key properties of (2S)-1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one?
(2S)-1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 419.59 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 162650468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).