1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C16H21N5O4S — CID 134698952

IUPAC1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cccc(-n3cnnc3)c2)C[C@@H]1O
InChIInChI=1S/C16H21N5O4S/c1-19(2)26(24,25)9-13-7-20(8-15(13)22)16(23)12-4-3-5-14(6-12)21-10-17-18-11-21/h3-6,10-11,13,15,22H,7-9H2,1-2H3/t13-,15-/m0/s1
InChIKeyBIFWKMBBJRDLSI-ZFWWWQNUSA-N
MW379.44 g/mol
LogP-0.41
Rot. Bonds5

About 1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134698952) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134698952
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC Name1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cccc(-n3cnnc3)c2)C[C@@H]1O
InChIInChI=1S/C16H21N5O4S/c1-19(2)26(24,25)9-13-7-20(8-15(13)22)16(23)12-4-3-5-14(6-12)21-10-17-18-11-21/h3-6,10-11,13,15,22H,7-9H2,1-2H3/t13-,15-/m0/s1
InChIKeyBIFWKMBBJRDLSI-ZFWWWQNUSA-N
XLogP-0.41
TPSA108.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 110108008
1-[(3R,4R)-4-hydroxy-1-[3-(1H-pyrazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698775
[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72901260
1-[(3R,4R)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134711471
1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134702776
1-[(3R,4R)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714311
1-[(3R,4S)-4-hydroxy-1-(1-propan-2-ylpyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714471
(3-pyridin-3-ylazetidin-1-yl)-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72892102
1-[(3R,4S)-4-hydroxy-1-(2,4,5-trifluorobenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706591
1-[(3R,4S)-1-(8-fluoroquinoline-2-carbonyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697538
[4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 138377727
1-[(3R,4S)-4-hydroxy-1-(5-oxo-5-phenylpentanoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134704035

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134698952) is 1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2cccc(-n3cnnc3)c2)C[C@@H]1O.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is BIFWKMBBJRDLSI-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-19(2)26(24,25)9-13-7-20(8-15(13)22)16(23)12-4-3-5-14(6-12)21-10-17-18-11-21/h3-6,10-11,13,15,22H,7-9H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 379.44 g/mol, XLogP of -0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-1-[3-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134698952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).