1-[(3R,4S)-4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C16H21N5O4S — CID 135095874

IUPAC1-[(3R,4S)-4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccccc2-c2ncn[nH]2)C[C@H]1O
InChIInChI=1S/C16H21N5O4S/c1-20(2)26(24,25)9-11-7-21(8-14(11)22)16(23)13-6-4-3-5-12(13)15-17-10-18-19-15/h3-6,10-11,14,22H,7-9H2,1-2H3,(H,17,18,19)/t11-,14+/m0/s1
InChIKeyNCOIQRGGNVSIHS-SMDDNHRTSA-N
MW379.44 g/mol
LogP-0.20
Rot. Bonds5

About 1-[(3R,4S)-4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 135095874) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[(3R,4S)-4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID135095874
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC Name1-[(3R,4S)-4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccccc2-c2ncn[nH]2)C[C@H]1O
InChIInChI=1S/C16H21N5O4S/c1-20(2)26(24,25)9-11-7-21(8-14(11)22)16(23)13-6-4-3-5-12(13)15-17-10-18-19-15/h3-6,10-11,14,22H,7-9H2,1-2H3,(H,17,18,19)/t11-,14+/m0/s1
InChIKeyNCOIQRGGNVSIHS-SMDDNHRTSA-N
XLogP-0.20
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3R,4R)-4-hydroxy-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155508588
(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 119067365
[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 56910306
1-[(3R,4S)-4-hydroxy-1-(2,4,5-trifluorobenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706591
[3-(1H-imidazol-2-yl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 74245727
1-[(3R,4S)-4-hydroxy-1-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134702776
1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134705363
[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-propylpiperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 155508898
1-[(3R,4S)-4-hydroxy-1-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134701366
1-[(3R,4S)-4-hydroxy-1-(4-oxo-3H-quinazoline-2-carbonyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 137293752
[4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 56877094
[(3S)-4-(cyclopropylmethyl)-3-propan-2-yl-1,4-diazepan-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 95556602

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 135095874) is 1-[(3R,4S)-4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccccc2-c2ncn[nH]2)C[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is NCOIQRGGNVSIHS-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-20(2)26(24,25)9-11-7-21(8-14(11)22)16(23)13-6-4-3-5-12(13)15-17-10-18-19-15/h3-6,10-11,14,22H,7-9H2,1-2H3,(H,17,18,19)/t11-,14+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 379.44 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-hydroxy-1-[2-(1H-1,2,4-triazol-5-yl)benzoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 135095874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).