(1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

C18H27N3O3S — CID 133124473

IUPAC(1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCCc1ccccc1C(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2
InChIInChI=1S/C18H27N3O3S/c1-4-15-7-5-6-8-17(15)18(22)21-12-14-9-10-16(21)13-20(11-14)25(23,24)19(2)3/h5-8,14,16H,4,9-13H2,1-3H3/t14-,16+/m1/s1
InChIKeyZYZJWNFVUHRFSN-ZBFHGGJFSA-N
MW365.50 g/mol
LogP1.59
Rot. Bonds4

About (1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

(1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 133124473) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is (1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID133124473
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Name(1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCCc1ccccc1C(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2
InChIInChI=1S/C18H27N3O3S/c1-4-15-7-5-6-8-17(15)18(22)21-12-14-9-10-16(21)13-20(11-14)25(23,24)19(2)3/h5-8,14,16H,4,9-13H2,1-3H3/t14-,16+/m1/s1
InChIKeyZYZJWNFVUHRFSN-ZBFHGGJFSA-N
XLogP1.59
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 133124473) is (1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is CCc1ccccc1C(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2.
What is the InChIKey of (1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is ZYZJWNFVUHRFSN-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H27N3O3S/c1-4-15-7-5-6-8-17(15)18(22)21-12-14-9-10-16(21)13-20(11-14)25(23,24)19(2)3/h5-8,14,16H,4,9-13H2,1-3H3/t14-,16+/m1/s1.
What are the key properties of (1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 365.50 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-(2-ethylbenzoyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 133124473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).