N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide

C21H27N3O4S2 — CID 30698413

IUPACN-(2-methyl-6-propan-2-ylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
SMILESCc1cccc(C(C)C)c1NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1
InChIInChI=1S/C21H27N3O4S2/c1-15(2)18-6-4-5-16(3)21(18)23-19(25)14-29-20-8-7-17(13-22-20)30(26,27)24-9-11-28-12-10-24/h4-8,13,15H,9-12,14H2,1-3H3,(H,23,25)
InChIKeyJQXCLWYBAMNECI-UHFFFAOYSA-N
MW449.60 g/mol
LogP3.27
Rot. Bonds7

About N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide

N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide (PubChem CID 30698413) has the molecular formula C21H27N3O4S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-6-propan-2-ylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
PubChem CID30698413
Molecular FormulaC21H27N3O4S2
Molecular Weight449.60 g/mol
Exact Mass449.14
IUPAC NameN-(2-methyl-6-propan-2-ylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
SMILESCc1cccc(C(C)C)c1NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1
InChIInChI=1S/C21H27N3O4S2/c1-15(2)18-6-4-5-16(3)21(18)23-19(25)14-29-20-8-7-17(13-22-20)30(26,27)24-9-11-28-12-10-24/h4-8,13,15H,9-12,14H2,1-3H3,(H,23,25)
InChIKeyJQXCLWYBAMNECI-UHFFFAOYSA-N
XLogP3.27
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 17432955
N-(2-methyl-6-propan-2-ylphenyl)-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 27088408
N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 17429620
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7774852
N-(2,6-dichlorophenyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 30117219
N-[(4-methylphenyl)methyl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 55377614
N-(2,6-difluorophenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779570
N,N-bis(2-methylpropyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 55377579
N-(2,6-dimethylphenyl)-2-[[4-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1140765
N-[1-(4-chlorophenyl)propyl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 55540758
N-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7594047
N-(1-naphthalen-1-ylethyl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 46608825

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide (CID 30698413) is N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide is Cc1cccc(C(C)C)c1NC(=O)CSc1ccc(S(=O)(=O)N2CCOCC2)cn1.
What is the InChIKey of N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
The InChIKey is JQXCLWYBAMNECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S2/c1-15(2)18-6-4-5-16(3)21(18)23-19(25)14-29-20-8-7-17(13-22-20)30(26,27)24-9-11-28-12-10-24/h4-8,13,15H,9-12,14H2,1-3H3,(H,23,25).
What are the key properties of N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide?
N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide has a molecular weight of 449.60 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-6-propan-2-ylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 30698413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).