2-[[5-(benzenesulfonyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C21H21N3O5S3 — CID 42111201

IUPAC2-[[5-(benzenesulfonyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H21N3O5S3/c25-18(22-16-11-12-31(26,27)14-16)13-30-20-21(32(28,29)17-9-5-2-6-10-17)24-19(23-20)15-7-3-1-4-8-15/h1-10,16H,11-14H2,(H,22,25)(H,23,24)/t16-/m1/s1
InChIKeyNFAWFQPHUUIAAF-MRXNPFEDSA-N
MW491.62 g/mol
LogP2.30
Rot. Bonds7

About 2-[[5-(benzenesulfonyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[[5-(benzenesulfonyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 42111201) has the molecular formula C21H21N3O5S3 and a molecular weight of 491.62 g/mol. Its IUPAC name is 2-[[5-(benzenesulfonyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-[[5-(benzenesulfonyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
PubChem CID42111201
Molecular FormulaC21H21N3O5S3
Molecular Weight491.62 g/mol
Exact Mass491.06
IUPAC Name2-[[5-(benzenesulfonyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
SMILESO=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)N[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C21H21N3O5S3/c25-18(22-16-11-12-31(26,27)14-16)13-30-20-21(32(28,29)17-9-5-2-6-10-17)24-19(23-20)15-7-3-1-4-8-15/h1-10,16H,11-14H2,(H,22,25)(H,23,24)/t16-/m1/s1
InChIKeyNFAWFQPHUUIAAF-MRXNPFEDSA-N
XLogP2.30
TPSA126.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(benzenesulfonyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 20896139
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CID 4572602
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanylacetamide
CID 6600310
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CID 2549273
N-[(3R)-1,1-dioxothiolan-3-yl]-2-quinolin-2-ylsulfanylacetamide
CID 40551032
N-[[(3R)-1,1-dioxothiolan-3-yl]carbamoyl]-2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 41153324
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 7857133
2-benzylsulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4026635
N-[(3S)-1,1-dioxothiolan-3-yl]-2-phenylacetamide
CID 40569648
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 7838123
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[1-ethyl-5-(4-phenylphenyl)imidazol-2-yl]sulfanylacetamide
CID 25442353
2-[[5-(4-methylphenyl)sulfonyl-2-phenyl-1H-imidazol-4-yl]sulfanyl]-1-morpholin-4-ylethanone
CID 27376165

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzenesulfonyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-[[5-(benzenesulfonyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 42111201) is 2-[[5-(benzenesulfonyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-[[5-(benzenesulfonyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-[[5-(benzenesulfonyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)N[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[5-(benzenesulfonyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is NFAWFQPHUUIAAF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21N3O5S3/c25-18(22-16-11-12-31(26,27)14-16)13-30-20-21(32(28,29)17-9-5-2-6-10-17)24-19(23-20)15-7-3-1-4-8-15/h1-10,16H,11-14H2,(H,22,25)(H,23,24)/t16-/m1/s1.
What are the key properties of 2-[[5-(benzenesulfonyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?
2-[[5-(benzenesulfonyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 491.62 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzenesulfonyl)-2-phenyl-1H-imidazol-4-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 42111201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).