2-(4-propan-2-yl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(thiophen-2-ylmethyl)acetamide

C22H28N4O3S2 — CID 5307135

IUPAC2-(4-propan-2-yl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)NCc1cccs1)c1ccc(C(C)C)cc1
InChIInChI=1S/C22H28N4O3S2/c1-15(2)18-8-10-19(11-9-18)26(14-21(27)23-13-20-7-6-12-30-20)31(28,29)22-16(3)24-25(5)17(22)4/h6-12,15H,13-14H2,1-5H3,(H,23,27)
InChIKeyAHPKSIKRIGFBEW-UHFFFAOYSA-N
MW460.63 g/mol
LogP3.73
Rot. Bonds8

About 2-(4-propan-2-yl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(thiophen-2-ylmethyl)acetamide

2-(4-propan-2-yl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 5307135) has the molecular formula C22H28N4O3S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is 2-(4-propan-2-yl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-(4-propan-2-yl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(thiophen-2-ylmethyl)acetamide
PubChem CID5307135
Molecular FormulaC22H28N4O3S2
Molecular Weight460.63 g/mol
Exact Mass460.16
IUPAC Name2-(4-propan-2-yl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(thiophen-2-ylmethyl)acetamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)NCc1cccs1)c1ccc(C(C)C)cc1
InChIInChI=1S/C22H28N4O3S2/c1-15(2)18-8-10-19(11-9-18)26(14-21(27)23-13-20-7-6-12-30-20)31(28,29)22-16(3)24-25(5)17(22)4/h6-12,15H,13-14H2,1-5H3,(H,23,27)
InChIKeyAHPKSIKRIGFBEW-UHFFFAOYSA-N
XLogP3.73
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-yl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-(4-propan-2-yl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(thiophen-2-ylmethyl)acetamide (CID 5307135) is 2-(4-propan-2-yl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-(4-propan-2-yl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-(4-propan-2-yl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(thiophen-2-ylmethyl)acetamide is Cc1nn(C)c(C)c1S(=O)(=O)N(CC(=O)NCc1cccs1)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-(4-propan-2-yl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is AHPKSIKRIGFBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S2/c1-15(2)18-8-10-19(11-9-18)26(14-21(27)23-13-20-7-6-12-30-20)31(28,29)22-16(3)24-25(5)17(22)4/h6-12,15H,13-14H2,1-5H3,(H,23,27).
What are the key properties of 2-(4-propan-2-yl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(thiophen-2-ylmethyl)acetamide?
2-(4-propan-2-yl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 460.63 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-yl-N-(1,3,5-trimethylpyrazol-4-yl)sulfonylanilino)-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 5307135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).