[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenyl]-thiophen-2-ylmethanone

C24H24N2O4S2 — CID 17420704

IUPAC[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenyl]-thiophen-2-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C24H24N2O4S2/c1-18-9-11-19(12-10-18)32(29,30)26-14-5-13-25(15-16-26)24(28)21-7-3-2-6-20(21)23(27)22-8-4-17-31-22/h2-4,6-12,17H,5,13-16H2,1H3
InChIKeyFZXSWFJXXSWPLX-UHFFFAOYSA-N
MW468.60 g/mol
LogP3.82
Rot. Bonds5

About [2-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenyl]-thiophen-2-ylmethanone

[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenyl]-thiophen-2-ylmethanone (PubChem CID 17420704) has the molecular formula C24H24N2O4S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is [2-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenyl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenyl]-thiophen-2-ylmethanone
PubChem CID17420704
Molecular FormulaC24H24N2O4S2
Molecular Weight468.60 g/mol
Exact Mass468.12
IUPAC Name[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenyl]-thiophen-2-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C24H24N2O4S2/c1-18-9-11-19(12-10-18)32(29,30)26-14-5-13-25(15-16-26)24(28)21-7-3-2-6-20(21)23(27)22-8-4-17-31-22/h2-4,6-12,17H,5,13-16H2,1H3
InChIKeyFZXSWFJXXSWPLX-UHFFFAOYSA-N
XLogP3.82
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998
(2-hydroxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27508668
(4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798322
1-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 26072779
[2-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 56571912
(2,5-dimethylthiophen-3-yl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 9368543
(2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798106
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone
CID 17491479
1,2-dihydroacenaphthylen-5-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 18137729
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 8922837
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenyl]-thiophen-2-ylmethanone?
The IUPAC name of [2-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenyl]-thiophen-2-ylmethanone (CID 17420704) is [2-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenyl]-thiophen-2-ylmethanone.
What is the SMILES notation for [2-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenyl]-thiophen-2-ylmethanone?
The canonical SMILES for [2-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenyl]-thiophen-2-ylmethanone is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)c3ccccc3C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of [2-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenyl]-thiophen-2-ylmethanone?
The InChIKey is FZXSWFJXXSWPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4S2/c1-18-9-11-19(12-10-18)32(29,30)26-14-5-13-25(15-16-26)24(28)21-7-3-2-6-20(21)23(27)22-8-4-17-31-22/h2-4,6-12,17H,5,13-16H2,1H3.
What are the key properties of [2-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenyl]-thiophen-2-ylmethanone?
[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenyl]-thiophen-2-ylmethanone has a molecular weight of 468.60 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenyl]-thiophen-2-ylmethanone is sourced from PubChem (CID 17420704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).