4-[1-[(2R)-1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]benzenesulfonamide

C21H29N5O3S — CID 155510806

IUPAC4-[1-[(2R)-1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]benzenesulfonamide
SMILESCC(C)[C@H](C(=O)N1CC2CCC(CC2)C1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C21H29N5O3S/c1-14(2)20(21(27)25-11-15-3-4-16(12-25)6-5-15)26-13-19(23-24-26)17-7-9-18(10-8-17)30(22,28)29/h7-10,13-16,20H,3-6,11-12H2,1-2H3,(H2,22,28,29)/t15?,16?,20-/m1/s1
InChIKeyLRWYPBLDQZXMND-ALLBUHFWSA-N
MW431.56 g/mol
LogP2.44
Rot. Bonds5

About 4-[1-[(2R)-1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]benzenesulfonamide

4-[1-[(2R)-1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]benzenesulfonamide (PubChem CID 155510806) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 4-[1-[(2R)-1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[(2R)-1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]benzenesulfonamide
PubChem CID155510806
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name4-[1-[(2R)-1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]benzenesulfonamide
SMILESCC(C)[C@H](C(=O)N1CC2CCC(CC2)C1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
InChIInChI=1S/C21H29N5O3S/c1-14(2)20(21(27)25-11-15-3-4-16(12-25)6-5-15)26-13-19(23-24-26)17-7-9-18(10-8-17)30(22,28)29/h7-10,13-16,20H,3-6,11-12H2,1-2H3,(H2,22,28,29)/t15?,16?,20-/m1/s1
InChIKeyLRWYPBLDQZXMND-ALLBUHFWSA-N
XLogP2.44
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-benzyl-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 59552403
(S)-4-(1-(1-(3-aza-bicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl)-1H-1,2,3-triazol-4-yl)benzenesulfonamide
CID 44585903
(2R)-N-[(4-(18F)fluoro-2-pyridinyl)methyl]-3-methyl-2-[4-(4-sulfamoylphenyl)triazol-1-yl]butanamide
CID 155521368
5-[[1-(Cyclohexylmethyl)triazol-4-yl]methyl]-2-[[4-(4-methylphenyl)phenyl]methyl]-1,1-dioxo-3-propan-2-yl-1,2,5-thiadiazepan-4-one
CID 46903101
4-[2-(4-Phenyltriazol-1-yl)ethyl]benzenesulfonamide
CID 71723309
5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one
CID 46902632
5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-3-propan-2-yl-1,2,5-thiadiazepan-4-one
CID 46902637
5-[[1-(cyclohexylmethyl)triazol-4-yl]methyl]-3-(2-methylpropyl)-1,1-dioxo-2-[[4-[(E)-pent-1-enyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one
CID 46902642
5-[[1-(Cyclohexylmethyl)triazol-4-yl]methyl]-3-isopropyl-1,1-diketo-2-(4-phenylbenzyl)-1,2,5-thiadiazepan-4-one
CID 46902974
4-[2-[4-(4-Methylphenyl)triazol-1-yl]ethyl]benzenesulfonamide
CID 71723312
2-[[4-[1-[(4-Fluorophenyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide
CID 137499687
2-[[4-[1-[(4,4-Difluorocyclohexyl)methyl]triazol-4-yl]phenyl]sulfonylamino]acetamide
CID 137499868

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2R)-1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[1-[(2R)-1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]benzenesulfonamide (CID 155510806) is 4-[1-[(2R)-1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[(2R)-1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-[(2R)-1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]benzenesulfonamide is CC(C)[C@H](C(=O)N1CC2CCC(CC2)C1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1.
What is the InChIKey of 4-[1-[(2R)-1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]benzenesulfonamide?
The InChIKey is LRWYPBLDQZXMND-ALLBUHFWSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-14(2)20(21(27)25-11-15-3-4-16(12-25)6-5-15)26-13-19(23-24-26)17-7-9-18(10-8-17)30(22,28)29/h7-10,13-16,20H,3-6,11-12H2,1-2H3,(H2,22,28,29)/t15?,16?,20-/m1/s1.
What are the key properties of 4-[1-[(2R)-1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]benzenesulfonamide?
4-[1-[(2R)-1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]benzenesulfonamide has a molecular weight of 431.56 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2R)-1-(3-azabicyclo[3.2.2]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]triazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 155510806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).