(1S,5R)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane

C19H29N3O2S — CID 97401608

IUPAC(1S,5R)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane
SMILESCCCN1CCC(N2C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]32)CC1
InChIInChI=1S/C19H29N3O2S/c1-2-10-20-11-8-17(9-12-20)22-14-16-13-21(15-19(16)22)25(23,24)18-6-4-3-5-7-18/h3-7,16-17,19H,2,8-15H2,1H3/t16-,19+/m1/s1
InChIKeyYRNPAVHBFNXETG-APWZRJJASA-N
MW363.53 g/mol
LogP1.87
Rot. Bonds5

About (1S,5R)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane

(1S,5R)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane (PubChem CID 97401608) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is (1S,5R)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name(1S,5R)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane
PubChem CID97401608
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name(1S,5R)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane
SMILESCCCN1CCC(N2C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]32)CC1
InChIInChI=1S/C19H29N3O2S/c1-2-10-20-11-8-17(9-12-20)22-14-16-13-21(15-19(16)22)25(23,24)18-6-4-3-5-7-18/h3-7,16-17,19H,2,8-15H2,1H3/t16-,19+/m1/s1
InChIKeyYRNPAVHBFNXETG-APWZRJJASA-N
XLogP1.87
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,5S)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane
CID 124822891
6-(1-benzylpiperidin-4-yl)-3-benzylsulfonyl-3,6-diazabicyclo[3.2.0]heptane
CID 134076379
3-(benzenesulfonyl)-3-azabicyclo[3.1.0]hexane
CID 77427931
2-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-1,3-dihydroisoindole
CID 155566829
(3aR,6aR)-5-(benzenesulfonyl)-2-(2,2-dimethylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97401958
1-(4-methoxyphenyl)sulfonyl-4-(1-propylpiperidin-4-yl)piperazine;oxalic acid
CID 90483664
(3aS,6aR)-5-(benzenesulfonyl)-2-(cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97401920
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-propylpyrrolidin-2-one
CID 110346283
1-(benzenesulfonyl)-5-(1-propylpiperidin-4-yl)-2,3-dihydroindole
CID 155566888
1-(benzenesulfonyl)-3-butan-2-ylpyrrolidine
CID 134383141
[4-[(1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl)sulfonyl]phenyl]methanamine
CID 154436586
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane?
The IUPAC name of (1S,5R)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane (CID 97401608) is (1S,5R)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane.
What is the SMILES notation for (1S,5R)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane?
The canonical SMILES for (1S,5R)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane is CCCN1CCC(N2C[C@H]3CN(S(=O)(=O)c4ccccc4)C[C@@H]32)CC1.
What is the InChIKey of (1S,5R)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane?
The InChIKey is YRNPAVHBFNXETG-APWZRJJASA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-2-10-20-11-8-17(9-12-20)22-14-16-13-21(15-19(16)22)25(23,24)18-6-4-3-5-7-18/h3-7,16-17,19H,2,8-15H2,1H3/t16-,19+/m1/s1.
What are the key properties of (1S,5R)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane?
(1S,5R)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane has a molecular weight of 363.53 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(benzenesulfonyl)-6-(1-propylpiperidin-4-yl)-3,6-diazabicyclo[3.2.0]heptane is sourced from PubChem (CID 97401608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).