4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide

C20H24N2O5S2 — CID 121191916

IUPAC4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1
InChIInChI=1S/C20H24N2O5S2/c1-21(2)29(26,27)18-10-8-17(9-11-18)20(23)22-13-12-19(28(24,25)15-14-22)16-6-4-3-5-7-16/h3-11,19H,12-15H2,1-2H3
InChIKeyRQKZEWAXZLXCEZ-UHFFFAOYSA-N
MW436.56 g/mol
LogP1.94
Rot. Bonds4

About 4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide

4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide (PubChem CID 121191916) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide
PubChem CID121191916
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC Name4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1
InChIInChI=1S/C20H24N2O5S2/c1-21(2)29(26,27)18-10-8-17(9-11-18)20(23)22-13-12-19(28(24,25)15-14-22)16-6-4-3-5-7-16/h3-11,19H,12-15H2,1-2H3
InChIKeyRQKZEWAXZLXCEZ-UHFFFAOYSA-N
XLogP1.94
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide with MolForge

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Related Compounds

(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-fluorophenyl)methanone
CID 121191859
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone
CID 121191873
(3,4-dimethylphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191843
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-naphthalen-2-ylmethanone
CID 121191882
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-morpholin-4-ylphenyl)methanone
CID 121192050
(4-butoxyphenyl)-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)methanone
CID 121191850
4-(4-benzylpiperidine-1-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 9414267
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-thiophen-3-ylmethanone
CID 119104349
3-[(7R)-1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl]benzonitrile
CID 129357071
1-[4-(dimethylsulfamoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119354199
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(2-methoxy-4-pyridinyl)methanone
CID 121192069
methyl 1-[4-(dimethylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 51153899

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide (CID 121191916) is 4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(c3ccccc3)S(=O)(=O)CC2)cc1.
What is the InChIKey of 4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide?
The InChIKey is RQKZEWAXZLXCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-21(2)29(26,27)18-10-8-17(9-11-18)20(23)22-13-12-19(28(24,25)15-14-22)16-6-4-3-5-7-16/h3-11,19H,12-15H2,1-2H3.
What are the key properties of 4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide?
4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide has a molecular weight of 436.56 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-7-phenyl-1,4-thiazepane-4-carbonyl)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 121191916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).