(4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone

C17H20N2O3S2 — CID 110798322

IUPAC(4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C17H20N2O3S2/c1-14-5-7-15(8-6-14)17(20)18-9-3-10-19(12-11-18)24(21,22)16-4-2-13-23-16/h2,4-8,13H,3,9-12H2,1H3
InChIKeyDGLBWGCQYDVUED-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.59
Rot. Bonds3

About (4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone

(4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone (PubChem CID 110798322) has the molecular formula C17H20N2O3S2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
PubChem CID110798322
Molecular FormulaC17H20N2O3S2
Molecular Weight364.49 g/mol
Exact Mass364.09
IUPAC Name(4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C17H20N2O3S2/c1-14-5-7-15(8-6-14)17(20)18-9-3-10-19(12-11-18)24(21,22)16-4-2-13-23-16/h2,4-8,13H,3,9-12H2,1H3
InChIKeyDGLBWGCQYDVUED-UHFFFAOYSA-N
XLogP2.59
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzoate
CID 9496457
[4-(2,5-dimethylpyrrol-1-yl)phenyl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 4785102
N-[4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)phenyl]methanesulfonamide
CID 42087714
(6-methyl-3-pyridinyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 18148460
(2,5-dimethylphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 8924469
4-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)benzenecarboximidamide
CID 18382172
pyrazin-2-yl-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810480
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-3-yl)methanone
CID 43886524
(4,5-dimethylthiophen-2-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17024355
(3-methylfuran-2-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17410586
(5-ethylthiophen-3-yl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 17217513
(2-hydroxyphenyl)-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 38068353

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone (CID 110798322) is (4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone is Cc1ccc(C(=O)N2CCCN(S(=O)(=O)c3cccs3)CC2)cc1.
What is the InChIKey of (4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone?
The InChIKey is DGLBWGCQYDVUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S2/c1-14-5-7-15(8-6-14)17(20)18-9-3-10-19(12-11-18)24(21,22)16-4-2-13-23-16/h2,4-8,13H,3,9-12H2,1H3.
What are the key properties of (4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone?
(4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone has a molecular weight of 364.49 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(4-thiophen-2-ylsulfonyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 110798322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).