N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide

C17H25N3O4S — CID 55641955

IUPACN,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C17H25N3O4S/c1-18(2)16(21)13-19-9-4-10-20(12-11-19)17(22)14-5-7-15(8-6-14)25(3,23)24/h5-8H,4,9-13H2,1-3H3
InChIKeyRASMGBYUZQGBKQ-UHFFFAOYSA-N
MW367.47 g/mol
LogP0.33
Rot. Bonds4

About N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide

N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 55641955) has the molecular formula C17H25N3O4S and a molecular weight of 367.47 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide
PubChem CID55641955
Molecular FormulaC17H25N3O4S
Molecular Weight367.47 g/mol
Exact Mass367.16
IUPAC NameN,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide
SMILESCN(C)C(=O)CN1CCCN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C17H25N3O4S/c1-18(2)16(21)13-19-9-4-10-20(12-11-19)17(22)14-5-7-15(8-6-14)25(3,23)24/h5-8H,4,9-13H2,1-3H3
InChIKeyRASMGBYUZQGBKQ-UHFFFAOYSA-N
XLogP0.33
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-aminobenzoyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 60937139
[4-(2-hydroxyethyl)piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 43393803
2-[4-(4-cyanobenzoyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 9021763
2-[4-[4-(dimethylsulfamoyl)benzoyl]piperazin-1-yl]-N,N-diethylacetamide
CID 24533336
2-[4-(4-methylsulfonylbenzoyl)piperazin-1-yl]acetonitrile
CID 62646440
cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806526
2-(4-acetyl-1,4-diazepan-1-yl)-N,N-dimethylacetamide
CID 60699636
N,N-dimethyl-2-[4-(2H-triazole-4-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 112733403
2-(azetidin-1-yl)-N,N-dimethylacetamide
CID 69256971
N-methoxy-N-methyl-4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55441976
[4-[(5-chloro-1-benzofuran-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylsulfonylphenyl)methanone
CID 24737164
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 8641686

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide (CID 55641955) is N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide is CN(C)C(=O)CN1CCCN(C(=O)c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is RASMGBYUZQGBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S/c1-18(2)16(21)13-19-9-4-10-20(12-11-19)17(22)14-5-7-15(8-6-14)25(3,23)24/h5-8H,4,9-13H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide?
N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 367.47 g/mol, XLogP of 0.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 55641955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).