N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide

C20H30N6O3S — CID 53064377

IUPACN-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
SMILESO=C(CCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)NCCCN1CCCC1
InChIInChI=1S/C20H30N6O3S/c27-20(21-9-5-12-24-10-1-2-11-24)8-15-26-19-7-6-17(16-18(19)22-23-26)30(28,29)25-13-3-4-14-25/h6-7,16H,1-5,8-15H2,(H,21,27)
InChIKeyKFKDFIKZWNXQCH-UHFFFAOYSA-N
MW434.57 g/mol
LogP1.21
Rot. Bonds9

About N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide

N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide (PubChem CID 53064377) has the molecular formula C20H30N6O3S and a molecular weight of 434.57 g/mol. Its IUPAC name is N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
PubChem CID53064377
Molecular FormulaC20H30N6O3S
Molecular Weight434.57 g/mol
Exact Mass434.21
IUPAC NameN-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
SMILESO=C(CCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)NCCCN1CCCC1
InChIInChI=1S/C20H30N6O3S/c27-20(21-9-5-12-24-10-1-2-11-24)8-15-26-19-7-6-17(16-18(19)22-23-26)30(28,29)25-13-3-4-14-25/h6-7,16H,1-5,8-15H2,(H,21,27)
InChIKeyKFKDFIKZWNXQCH-UHFFFAOYSA-N
XLogP1.21
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-propyl-4-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077547
N-ethyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077659
N-[2-(dimethylamino)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077605
4-[5-(dimethylsulfamoyl)benzotriazol-1-yl]-N-(3-pyrrolidin-1-ylpropyl)butanamide
CID 53077736
N-[(2-chlorophenyl)methyl]-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064385
N-[2-(cyclohexen-1-yl)ethyl]-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077652
N-(2-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064382
N-(5-methyl-1,2-oxazol-3-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 46320678
N-(4-ethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064316
N-cycloheptyl-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butanamide
CID 53077600
1-(azepan-1-yl)-4-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)butan-1-one
CID 53077613
N-(3-methylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064370

Frequently Asked Questions

What is the IUPAC name of N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The IUPAC name of N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide (CID 53064377) is N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide.
What is the SMILES notation for N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The canonical SMILES for N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide is O=C(CCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)NCCCN1CCCC1.
What is the InChIKey of N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
The InChIKey is KFKDFIKZWNXQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O3S/c27-20(21-9-5-12-24-10-1-2-11-24)8-15-26-19-7-6-17(16-18(19)22-23-26)30(28,29)25-13-3-4-14-25/h6-7,16H,1-5,8-15H2,(H,21,27).
What are the key properties of N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide?
N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide has a molecular weight of 434.57 g/mol, XLogP of 1.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-pyrrolidin-1-ylpropyl)-3-(5-pyrrolidin-1-ylsulfonylbenzotriazol-1-yl)propanamide is sourced from PubChem (CID 53064377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).