N-[2-[5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide

C22H28N4O3S3 — CID 24527392

IUPACN-[2-[5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCn1c(SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H28N4O3S3/c1-22(2,3)16-8-6-15(7-9-16)20-24-25-21(26(20)4)30-14-18(27)19-11-10-17(31-19)12-13-23-32(5,28)29/h6-11,23H,12-14H2,1-5H3
InChIKeyALFCWRISTLAJLY-UHFFFAOYSA-N
MW492.69 g/mol
LogP3.91
Rot. Bonds9

About N-[2-[5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide

N-[2-[5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide (PubChem CID 24527392) has the molecular formula C22H28N4O3S3 and a molecular weight of 492.69 g/mol. Its IUPAC name is N-[2-[5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide
PubChem CID24527392
Molecular FormulaC22H28N4O3S3
Molecular Weight492.69 g/mol
Exact Mass492.13
IUPAC NameN-[2-[5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCn1c(SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)nnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H28N4O3S3/c1-22(2,3)16-8-6-15(7-9-16)20-24-25-21(26(20)4)30-14-18(27)19-11-10-17(31-19)12-13-23-32(5,28)29/h6-11,23H,12-14H2,1-5H3
InChIKeyALFCWRISTLAJLY-UHFFFAOYSA-N
XLogP3.91
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[5-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 33299497
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 7814184
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 7630004
N-[2-[5-[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 24527920
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-phenylphenyl)ethanone
CID 5113267
1-(4-tert-butylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 7906213
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 2041836
N-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethyl]-4-methylbenzenesulfonamide
CID 4963486
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-diethylacetamide
CID 2048570
N-[2-[5-[2-[[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 55579164
N-[2-[5-[2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide
CID 55448689
2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2520979

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide (CID 24527392) is N-[2-[5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide is Cn1c(SCC(=O)c2ccc(CCNS(C)(=O)=O)s2)nnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[2-[5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide?
The InChIKey is ALFCWRISTLAJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S3/c1-22(2,3)16-8-6-15(7-9-16)20-24-25-21(26(20)4)30-14-18(27)19-11-10-17(31-19)12-13-23-32(5,28)29/h6-11,23H,12-14H2,1-5H3.
What are the key properties of N-[2-[5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide?
N-[2-[5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide has a molecular weight of 492.69 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-[[5-(4-tert-butylphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 24527392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).