N-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

C14H25N5O3S2 — CID 70739078

IUPACN-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(C(=O)CSc2n[nH]c(CC)n2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C14H25N5O3S2/c1-4-6-10-7-19(8-11(10)18-24(3,21)22)13(20)9-23-14-15-12(5-2)16-17-14/h10-11,18H,4-9H2,1-3H3,(H,15,16,17)/t10-,11-/m1/s1
InChIKeyPABOPDCOKLOFMI-GHMZBOCLSA-N
MW375.52 g/mol
LogP0.64
Rot. Bonds8

About N-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide

N-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide (PubChem CID 70739078) has the molecular formula C14H25N5O3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is N-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
PubChem CID70739078
Molecular FormulaC14H25N5O3S2
Molecular Weight375.52 g/mol
Exact Mass375.14
IUPAC NameN-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide
SMILESCCC[C@@H]1CN(C(=O)CSc2n[nH]c(CC)n2)C[C@H]1NS(C)(=O)=O
InChIInChI=1S/C14H25N5O3S2/c1-4-6-10-7-19(8-11(10)18-24(3,21)22)13(20)9-23-14-15-12(5-2)16-17-14/h10-11,18H,4-9H2,1-3H3,(H,15,16,17)/t10-,11-/m1/s1
InChIKeyPABOPDCOKLOFMI-GHMZBOCLSA-N
XLogP0.64
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide (CID 70739078) is N-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide is CCC[C@@H]1CN(C(=O)CSc2n[nH]c(CC)n2)C[C@H]1NS(C)(=O)=O.
What is the InChIKey of N-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
The InChIKey is PABOPDCOKLOFMI-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H25N5O3S2/c1-4-6-10-7-19(8-11(10)18-24(3,21)22)13(20)9-23-14-15-12(5-2)16-17-14/h10-11,18H,4-9H2,1-3H3,(H,15,16,17)/t10-,11-/m1/s1.
What are the key properties of N-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide?
N-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide has a molecular weight of 375.52 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-propylpyrrolidin-3-yl]methanesulfonamide is sourced from PubChem (CID 70739078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).