2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide

C22H36N4O4S — CID 55603028

IUPAC2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2cc(C)c(C)c(S(=O)(=O)N(C)C)c2)CC1
InChIInChI=1S/C22H36N4O4S/c1-7-25(8-2)21(27)16-24-10-9-11-26(13-12-24)22(28)19-14-17(3)18(4)20(15-19)31(29,30)23(5)6/h14-15H,7-13,16H2,1-6H3
InChIKeyVXKFXZVPYZMOIT-UHFFFAOYSA-N
MW452.62 g/mol
LogP1.57
Rot. Bonds7

About 2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide

2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide (PubChem CID 55603028) has the molecular formula C22H36N4O4S and a molecular weight of 452.62 g/mol. Its IUPAC name is 2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
PubChem CID55603028
Molecular FormulaC22H36N4O4S
Molecular Weight452.62 g/mol
Exact Mass452.25
IUPAC Name2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1CCCN(C(=O)c2cc(C)c(C)c(S(=O)(=O)N(C)C)c2)CC1
InChIInChI=1S/C22H36N4O4S/c1-7-25(8-2)21(27)16-24-10-9-11-26(13-12-24)22(28)19-14-17(3)18(4)20(15-19)31(29,30)23(5)6/h14-15H,7-13,16H2,1-6H3
InChIKeyVXKFXZVPYZMOIT-UHFFFAOYSA-N
XLogP1.57
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3,4-dimethylbenzoyl)-1,4-diazepan-1-yl]-N,N-diethylacetamide
CID 136576533
2-[4-[4-(dimethylsulfamoyl)benzoyl]piperazin-1-yl]-N,N-diethylacetamide
CID 24533336
N,N-diethyl-2-[4-[3-[methyl(phenyl)sulfamoyl]benzoyl]-1,4-diazepan-1-yl]acetamide
CID 55631894
tert-butyl 4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]piperazine-1-carboxylate
CID 46685805
N,N,2,3-tetramethyl-5-[(2R)-2-methylmorpholine-4-carbonyl]benzenesulfonamide
CID 42000467
3-(dimethylsulfamoyl)-4,5-dimethyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 43043512
5-[(3R,4S)-3-(aminomethyl)-4-methylpyrrolidine-1-carbonyl]-N,N,2,3-tetramethylbenzenesulfonamide
CID 166261806
N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 55641955
ethyl 4-[3-(dimethylsulfamoyl)-4-methylbenzoyl]piperazine-1-carboxylate
CID 110295888
N,N-diethyl-2-[4-(3-piperidin-1-ylsulfonylthiophene-2-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 55603050
N,N,2,3-tetramethyl-5-(4,6,7,8-tetrahydrofuro[3,2-c]azepine-5-carbonyl)benzenesulfonamide
CID 126808149
2,3-dimethyl-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47109363

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide (CID 55603028) is 2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1CCCN(C(=O)c2cc(C)c(C)c(S(=O)(=O)N(C)C)c2)CC1.
What is the InChIKey of 2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
The InChIKey is VXKFXZVPYZMOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O4S/c1-7-25(8-2)21(27)16-24-10-9-11-26(13-12-24)22(28)19-14-17(3)18(4)20(15-19)31(29,30)23(5)6/h14-15H,7-13,16H2,1-6H3.
What are the key properties of 2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide?
2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide has a molecular weight of 452.62 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(dimethylsulfamoyl)-4,5-dimethylbenzoyl]-1,4-diazepan-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 55603028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).