1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide

C13H18ClN3O2S2 — CID 60548228

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide
SMILESCCN(C)S(=O)(=O)c1c(C)nn(Cc2ccc(Cl)s2)c1C
InChIInChI=1S/C13H18ClN3O2S2/c1-5-16(4)21(18,19)13-9(2)15-17(10(13)3)8-11-6-7-12(14)20-11/h6-7H,5,8H2,1-4H3
InChIKeyNBZAIMQJYDWRDU-UHFFFAOYSA-N
MW347.89 g/mol
LogP2.90
Rot. Bonds5

About 1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide

1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide (PubChem CID 60548228) has the molecular formula C13H18ClN3O2S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide
PubChem CID60548228
Molecular FormulaC13H18ClN3O2S2
Molecular Weight347.89 g/mol
Exact Mass347.05
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide
SMILESCCN(C)S(=O)(=O)c1c(C)nn(Cc2ccc(Cl)s2)c1C
InChIInChI=1S/C13H18ClN3O2S2/c1-5-16(4)21(18,19)13-9(2)15-17(10(13)3)8-11-6-7-12(14)20-11/h6-7H,5,8H2,1-4H3
InChIKeyNBZAIMQJYDWRDU-UHFFFAOYSA-N
XLogP2.90
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide (CID 60548228) is 1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide is CCN(C)S(=O)(=O)c1c(C)nn(Cc2ccc(Cl)s2)c1C.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide?
The InChIKey is NBZAIMQJYDWRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S2/c1-5-16(4)21(18,19)13-9(2)15-17(10(13)3)8-11-6-7-12(14)20-11/h6-7H,5,8H2,1-4H3.
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide?
1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide has a molecular weight of 347.89 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-N,3,5-trimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 60548228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).