N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

C15H21N5O3S — CID 70774223

IUPACN-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(C(=O)c2ccc3n[nH]nc3c2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C15H21N5O3S/c1-3-4-11-8-20(9-14(11)18-24(2,22)23)15(21)10-5-6-12-13(7-10)17-19-16-12/h5-7,11,14,18H,3-4,8-9H2,1-2H3,(H,16,17,19)/t11-,14-/m1/s1
InChIKeyYKUGIJPGCULFJM-BXUZGUMPSA-N
MW351.43 g/mol
LogP0.75
Rot. Bonds5

About N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide

N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 70774223) has the molecular formula C15H21N5O3S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
PubChem CID70774223
Molecular FormulaC15H21N5O3S
Molecular Weight351.43 g/mol
Exact Mass351.14
IUPAC NameN-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(C(=O)c2ccc3n[nH]nc3c2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C15H21N5O3S/c1-3-4-11-8-20(9-14(11)18-24(2,22)23)15(21)10-5-6-12-13(7-10)17-19-16-12/h5-7,11,14,18H,3-4,8-9H2,1-2H3,(H,16,17,19)/t11-,14-/m1/s1
InChIKeyYKUGIJPGCULFJM-BXUZGUMPSA-N
XLogP0.75
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S,4R)-1-(1,3-benzodioxole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70710992
N-[(3S,4R)-1-(furan-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 133134513
N-[(3S,4R)-4-propyl-1-[4-(tetrazol-1-yl)benzoyl]pyrrolidin-3-yl]methanesulfonamide
CID 72887421
N-[(3S,4R)-1-(2,5-dimethylfuran-3-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70740824
N-[(3S,4R)-1-(5-methoxy-1H-indole-2-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 72936224
N-[(3S,4R)-1-[3-(2-oxo-1-pyridinyl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 133132819
N-[(3S,4R)-1-[3-(benzimidazol-1-yl)propanoyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70718778
N-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70739078
N-[(3S,4R)-1-(2-imidazol-1-ylacetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70739288
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
N-[(3S,4R)-1-[3-(1H-imidazol-2-yl)benzoyl]-4-propylpyrrolidin-3-yl]acetamide
CID 72849791
4-[[1-(2H-benzotriazole-5-carbonyl)pyrrolidin-3-yl]amino]piperidine-1-carboxylic acid
CID 123915224

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide (CID 70774223) is N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide is CCC[C@@H]1CN(C(=O)c2ccc3n[nH]nc3c2)C[C@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is YKUGIJPGCULFJM-BXUZGUMPSA-N. The full InChI is InChI=1S/C15H21N5O3S/c1-3-4-11-8-20(9-14(11)18-24(2,22)23)15(21)10-5-6-12-13(7-10)17-19-16-12/h5-7,11,14,18H,3-4,8-9H2,1-2H3,(H,16,17,19)/t11-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide?
N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 351.43 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(2H-benzotriazole-5-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 70774223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).