4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide

C19H23NO4S2 — CID 119104374

IUPAC4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1C
InChIInChI=1S/C19H23NO4S2/c1-15-8-9-18(14-16(15)2)26(23,24)20-11-10-19(25(21,22)13-12-20)17-6-4-3-5-7-17/h3-9,14,19H,10-13H2,1-2H3
InChIKeyWAKIACJMJVASQI-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.85
Rot. Bonds3

About 4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide

4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide (PubChem CID 119104374) has the molecular formula C19H23NO4S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
PubChem CID119104374
Molecular FormulaC19H23NO4S2
Molecular Weight393.53 g/mol
Exact Mass393.11
IUPAC Name4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
SMILESCc1ccc(S(=O)(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1C
InChIInChI=1S/C19H23NO4S2/c1-15-8-9-18(14-16(15)2)26(23,24)20-11-10-19(25(21,22)13-12-20)17-6-4-3-5-7-17/h3-9,14,19H,10-13H2,1-2H3
InChIKeyWAKIACJMJVASQI-UHFFFAOYSA-N
XLogP2.85
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192118
4-(4-tert-butylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192165
7-phenyl-4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 121192197
4-(2-methoxyphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192158
4-ethylsulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192115
7-phenyl-4-(4-pyrazol-1-ylphenyl)sulfonyl-1,4-thiazepane 1,1-dioxide
CID 119104382
4-bromo-1-(3,4-dimethylphenyl)sulfonylpiperidine
CID 80673573
N-[4-[(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)sulfonyl]-3-methylphenyl]acetamide
CID 119104376
1-(3,4-dimethylphenyl)sulfonyl-4-methylpiperidine
CID 876436
1-(3,4-dimethylphenyl)sulfonyl-4-(4-methylpiperidin-1-yl)sulfonylpiperazine
CID 6499792
4-(1-ethyl-2-methylimidazol-4-yl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide
CID 121192216
1-cyclopentylsulfonyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110363746

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The IUPAC name of 4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide (CID 119104374) is 4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The canonical SMILES for 4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide is Cc1ccc(S(=O)(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
The InChIKey is WAKIACJMJVASQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4S2/c1-15-8-9-18(14-16(15)2)26(23,24)20-11-10-19(25(21,22)13-12-20)17-6-4-3-5-7-17/h3-9,14,19H,10-13H2,1-2H3.
What are the key properties of 4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide?
4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide has a molecular weight of 393.53 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)sulfonyl-7-phenyl-1,4-thiazepane 1,1-dioxide is sourced from PubChem (CID 119104374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).