[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone

C16H23N3O3S2 — CID 110810557

IUPAC[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
SMILESCc1ccccc1S(=O)(=O)N1CCCN(C(=O)C2CSCN2)CC1
InChIInChI=1S/C16H23N3O3S2/c1-13-5-2-3-6-15(13)24(21,22)19-8-4-7-18(9-10-19)16(20)14-11-23-12-17-14/h2-3,5-6,14,17H,4,7-12H2,1H3
InChIKeyGGKPABSJHONFOV-UHFFFAOYSA-N
MW369.51 g/mol
LogP0.88
Rot. Bonds3

About [4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone

[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone (PubChem CID 110810557) has the molecular formula C16H23N3O3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is [4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone.

Molecular Properties

Compound Name[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
PubChem CID110810557
Molecular FormulaC16H23N3O3S2
Molecular Weight369.51 g/mol
Exact Mass369.12
IUPAC Name[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
SMILESCc1ccccc1S(=O)(=O)N1CCCN(C(=O)C2CSCN2)CC1
InChIInChI=1S/C16H23N3O3S2/c1-13-5-2-3-6-15(13)24(21,22)19-8-4-7-18(9-10-19)16(20)14-11-23-12-17-14/h2-3,5-6,14,17H,4,7-12H2,1H3
InChIKeyGGKPABSJHONFOV-UHFFFAOYSA-N
XLogP0.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(2-methylbenzoyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 110802108
cyclopentyl-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 110364822
[4-(4-propylphenyl)sulfonylpiperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 119269754
phenyl 4-(2-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799321
1-(2-methylphenyl)sulfonylaziridine
CID 22214975
3,3-dimethyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110809460
(3-methylphenyl)-[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 110798274
5-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]sulfonylfuran-2-carboxamide
CID 119295056
5-[4-(2-chlorophenyl)sulfonyl-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 138808945
[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone
CID 110808440
[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119302923
2-methyl-1-[4-(1,3-thiazolidine-4-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119297836

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone?
The IUPAC name of [4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone (CID 110810557) is [4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone.
What is the SMILES notation for [4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone?
The canonical SMILES for [4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone is Cc1ccccc1S(=O)(=O)N1CCCN(C(=O)C2CSCN2)CC1.
What is the InChIKey of [4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone?
The InChIKey is GGKPABSJHONFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S2/c1-13-5-2-3-6-15(13)24(21,22)19-8-4-7-18(9-10-19)16(20)14-11-23-12-17-14/h2-3,5-6,14,17H,4,7-12H2,1H3.
What are the key properties of [4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone?
[4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone has a molecular weight of 369.51 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(1,3-thiazolidin-4-yl)methanone is sourced from PubChem (CID 110810557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).