5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide

C20H22N2O3S2 — CID 67525414

IUPAC5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide
SMILESCC(=O)N1CC=C(c2ccc(S(=O)(=O)N[C@H]3C[C@@H]3c3ccccc3)s2)CC1
InChIInChI=1S/C20H22N2O3S2/c1-14(23)22-11-9-16(10-12-22)19-7-8-20(26-19)27(24,25)21-18-13-17(18)15-5-3-2-4-6-15/h2-9,17-18,21H,10-13H2,1H3/t17-,18+/m1/s1
InChIKeyJOLHPHZWQXYJFM-MSOLQXFVSA-N
MW402.54 g/mol
LogP3.22
Rot. Bonds5

About 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide

5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide (PubChem CID 67525414) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide
PubChem CID67525414
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide
SMILESCC(=O)N1CC=C(c2ccc(S(=O)(=O)N[C@H]3C[C@@H]3c3ccccc3)s2)CC1
InChIInChI=1S/C20H22N2O3S2/c1-14(23)22-11-9-16(10-12-22)19-7-8-20(26-19)27(24,25)21-18-13-17(18)15-5-3-2-4-6-15/h2-9,17-18,21H,10-13H2,1H3/t17-,18+/m1/s1
InChIKeyJOLHPHZWQXYJFM-MSOLQXFVSA-N
XLogP3.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide?
The IUPAC name of 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide (CID 67525414) is 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide is CC(=O)N1CC=C(c2ccc(S(=O)(=O)N[C@H]3C[C@@H]3c3ccccc3)s2)CC1.
What is the InChIKey of 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide?
The InChIKey is JOLHPHZWQXYJFM-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-14(23)22-11-9-16(10-12-22)19-7-8-20(26-19)27(24,25)21-18-13-17(18)15-5-3-2-4-6-15/h2-9,17-18,21H,10-13H2,1H3/t17-,18+/m1/s1.
What are the key properties of 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide?
5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide has a molecular weight of 402.54 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide is sourced from PubChem (CID 67525414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).