2-methyl-5-(5-methyl-1H-pyrazol-3-yl)-N-(3-phenylpropyl)thiophene-3-sulfonamide

C18H21N3O2S2 — CID 53138845

IUPAC2-methyl-5-(5-methyl-1H-pyrazol-3-yl)-N-(3-phenylpropyl)thiophene-3-sulfonamide
SMILESCc1cc(-c2cc(S(=O)(=O)NCCCc3ccccc3)c(C)s2)n[nH]1
InChIInChI=1S/C18H21N3O2S2/c1-13-11-16(21-20-13)17-12-18(14(2)24-17)25(22,23)19-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-12,19H,6,9-10H2,1-2H3,(H,20,21)
InChIKeyBHIDLTXTELHLRL-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.67
Rot. Bonds7

About 2-methyl-5-(5-methyl-1H-pyrazol-3-yl)-N-(3-phenylpropyl)thiophene-3-sulfonamide

2-methyl-5-(5-methyl-1H-pyrazol-3-yl)-N-(3-phenylpropyl)thiophene-3-sulfonamide (PubChem CID 53138845) has the molecular formula C18H21N3O2S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-methyl-5-(5-methyl-1H-pyrazol-3-yl)-N-(3-phenylpropyl)thiophene-3-sulfonamide.

Molecular Properties

Compound Name2-methyl-5-(5-methyl-1H-pyrazol-3-yl)-N-(3-phenylpropyl)thiophene-3-sulfonamide
PubChem CID53138845
Molecular FormulaC18H21N3O2S2
Molecular Weight375.52 g/mol
Exact Mass375.11
IUPAC Name2-methyl-5-(5-methyl-1H-pyrazol-3-yl)-N-(3-phenylpropyl)thiophene-3-sulfonamide
SMILESCc1cc(-c2cc(S(=O)(=O)NCCCc3ccccc3)c(C)s2)n[nH]1
InChIInChI=1S/C18H21N3O2S2/c1-13-11-16(21-20-13)17-12-18(14(2)24-17)25(22,23)19-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-12,19H,6,9-10H2,1-2H3,(H,20,21)
InChIKeyBHIDLTXTELHLRL-UHFFFAOYSA-N
XLogP3.67
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(5-methyl-1H-pyrazol-3-yl)-N-(3-phenylpropyl)thiophene-3-sulfonamide?
The IUPAC name of 2-methyl-5-(5-methyl-1H-pyrazol-3-yl)-N-(3-phenylpropyl)thiophene-3-sulfonamide (CID 53138845) is 2-methyl-5-(5-methyl-1H-pyrazol-3-yl)-N-(3-phenylpropyl)thiophene-3-sulfonamide.
What is the SMILES notation for 2-methyl-5-(5-methyl-1H-pyrazol-3-yl)-N-(3-phenylpropyl)thiophene-3-sulfonamide?
The canonical SMILES for 2-methyl-5-(5-methyl-1H-pyrazol-3-yl)-N-(3-phenylpropyl)thiophene-3-sulfonamide is Cc1cc(-c2cc(S(=O)(=O)NCCCc3ccccc3)c(C)s2)n[nH]1.
What is the InChIKey of 2-methyl-5-(5-methyl-1H-pyrazol-3-yl)-N-(3-phenylpropyl)thiophene-3-sulfonamide?
The InChIKey is BHIDLTXTELHLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S2/c1-13-11-16(21-20-13)17-12-18(14(2)24-17)25(22,23)19-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-12,19H,6,9-10H2,1-2H3,(H,20,21).
What are the key properties of 2-methyl-5-(5-methyl-1H-pyrazol-3-yl)-N-(3-phenylpropyl)thiophene-3-sulfonamide?
2-methyl-5-(5-methyl-1H-pyrazol-3-yl)-N-(3-phenylpropyl)thiophene-3-sulfonamide has a molecular weight of 375.52 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(5-methyl-1H-pyrazol-3-yl)-N-(3-phenylpropyl)thiophene-3-sulfonamide is sourced from PubChem (CID 53138845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).