2-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide

C14H23N3O5S2 — CID 72861346

IUPAC2-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide
SMILESCN(CCO)C[C@@H]1CN(C(=O)c2sccc2S(N)(=O)=O)C[C@@H]1CO
InChIInChI=1S/C14H23N3O5S2/c1-16(3-4-18)6-10-7-17(8-11(10)9-19)14(20)13-12(2-5-23-13)24(15,21)22/h2,5,10-11,18-19H,3-4,6-9H2,1H3,(H2,15,21,22)/t10-,11-/m1/s1
InChIKeyAPBDGQFXCOIXOK-GHMZBOCLSA-N
MW377.49 g/mol
LogP-1.00
Rot. Bonds7

About 2-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide

2-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide (PubChem CID 72861346) has the molecular formula C14H23N3O5S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide
PubChem CID72861346
Molecular FormulaC14H23N3O5S2
Molecular Weight377.49 g/mol
Exact Mass377.11
IUPAC Name2-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide
SMILESCN(CCO)C[C@@H]1CN(C(=O)c2sccc2S(N)(=O)=O)C[C@@H]1CO
InChIInChI=1S/C14H23N3O5S2/c1-16(3-4-18)6-10-7-17(8-11(10)9-19)14(20)13-12(2-5-23-13)24(15,21)22/h2,5,10-11,18-19H,3-4,6-9H2,1H3,(H2,15,21,22)/t10-,11-/m1/s1
InChIKeyAPBDGQFXCOIXOK-GHMZBOCLSA-N
XLogP-1.00
TPSA124.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide?
The IUPAC name of 2-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide (CID 72861346) is 2-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide.
What is the SMILES notation for 2-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide?
The canonical SMILES for 2-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide is CN(CCO)C[C@@H]1CN(C(=O)c2sccc2S(N)(=O)=O)C[C@@H]1CO.
What is the InChIKey of 2-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide?
The InChIKey is APBDGQFXCOIXOK-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H23N3O5S2/c1-16(3-4-18)6-10-7-17(8-11(10)9-19)14(20)13-12(2-5-23-13)24(15,21)22/h2,5,10-11,18-19H,3-4,6-9H2,1H3,(H2,15,21,22)/t10-,11-/m1/s1.
What are the key properties of 2-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide?
2-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide has a molecular weight of 377.49 g/mol, XLogP of -1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophene-3-sulfonamide is sourced from PubChem (CID 72861346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).