5-(4-ethynylpyrazol-1-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide

C19H17N3O2S2 — CID 87432379

IUPAC5-(4-ethynylpyrazol-1-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
SMILESC#Cc1cnn(-c2ccc(S(=O)(=O)N[C@H]3[C@H](C)[C@@H]3c3ccccc3)s2)c1
InChIInChI=1S/C19H17N3O2S2/c1-3-14-11-20-22(12-14)16-9-10-17(25-16)26(23,24)21-19-13(2)18(19)15-7-5-4-6-8-15/h1,4-13,18-19,21H,2H3/t13-,18-,19+/m1/s1
InChIKeyHMVXLIWNKLAALH-ZNOIYHFQSA-N
MW383.50 g/mol
LogP3.00
Rot. Bonds5

About 5-(4-ethynylpyrazol-1-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide

5-(4-ethynylpyrazol-1-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide (PubChem CID 87432379) has the molecular formula C19H17N3O2S2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 5-(4-ethynylpyrazol-1-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(4-ethynylpyrazol-1-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
PubChem CID87432379
Molecular FormulaC19H17N3O2S2
Molecular Weight383.50 g/mol
Exact Mass383.08
IUPAC Name5-(4-ethynylpyrazol-1-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
SMILESC#Cc1cnn(-c2ccc(S(=O)(=O)N[C@H]3[C@H](C)[C@@H]3c3ccccc3)s2)c1
InChIInChI=1S/C19H17N3O2S2/c1-3-14-11-20-22(12-14)16-9-10-17(25-16)26(23,24)21-19-13(2)18(19)15-7-5-4-6-8-15/h1,4-13,18-19,21H,2H3/t13-,18-,19+/m1/s1
InChIKeyHMVXLIWNKLAALH-ZNOIYHFQSA-N
XLogP3.00
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethynylpyrazol-1-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide?
The IUPAC name of 5-(4-ethynylpyrazol-1-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide (CID 87432379) is 5-(4-ethynylpyrazol-1-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-(4-ethynylpyrazol-1-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-(4-ethynylpyrazol-1-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide is C#Cc1cnn(-c2ccc(S(=O)(=O)N[C@H]3[C@H](C)[C@@H]3c3ccccc3)s2)c1.
What is the InChIKey of 5-(4-ethynylpyrazol-1-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide?
The InChIKey is HMVXLIWNKLAALH-ZNOIYHFQSA-N. The full InChI is InChI=1S/C19H17N3O2S2/c1-3-14-11-20-22(12-14)16-9-10-17(25-16)26(23,24)21-19-13(2)18(19)15-7-5-4-6-8-15/h1,4-13,18-19,21H,2H3/t13-,18-,19+/m1/s1.
What are the key properties of 5-(4-ethynylpyrazol-1-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide?
5-(4-ethynylpyrazol-1-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide has a molecular weight of 383.50 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethynylpyrazol-1-yl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide is sourced from PubChem (CID 87432379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).