2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide

C20H28N4O3S2 — CID 90619405

IUPAC2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCC(=O)NCC2CCCN2c2nccs2)c1C
InChIInChI=1S/C20H28N4O3S2/c1-13-10-14(2)16(4)19(15(13)3)29(26,27)23-12-18(25)22-11-17-6-5-8-24(17)20-21-7-9-28-20/h7,9-10,17,23H,5-6,8,11-12H2,1-4H3,(H,22,25)
InChIKeyQWXAIKQQJBPAAU-UHFFFAOYSA-N
MW436.60 g/mol
LogP2.44
Rot. Bonds7

About 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide

2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide (PubChem CID 90619405) has the molecular formula C20H28N4O3S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide
PubChem CID90619405
Molecular FormulaC20H28N4O3S2
Molecular Weight436.60 g/mol
Exact Mass436.16
IUPAC Name2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCC(=O)NCC2CCCN2c2nccs2)c1C
InChIInChI=1S/C20H28N4O3S2/c1-13-10-14(2)16(4)19(15(13)3)29(26,27)23-12-18(25)22-11-17-6-5-8-24(17)20-21-7-9-28-20/h7,9-10,17,23H,5-6,8,11-12H2,1-4H3,(H,22,25)
InChIKeyQWXAIKQQJBPAAU-UHFFFAOYSA-N
XLogP2.44
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide (CID 90619405) is 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide is Cc1cc(C)c(C)c(S(=O)(=O)NCC(=O)NCC2CCCN2c2nccs2)c1C.
What is the InChIKey of 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide?
The InChIKey is QWXAIKQQJBPAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S2/c1-13-10-14(2)16(4)19(15(13)3)29(26,27)23-12-18(25)22-11-17-6-5-8-24(17)20-21-7-9-28-20/h7,9-10,17,23H,5-6,8,11-12H2,1-4H3,(H,22,25).
What are the key properties of 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide?
2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 436.60 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]-N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 90619405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).