4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide

C16H25N3O4S — CID 110810350

IUPAC4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
SMILESCOc1ccc(C)cc1C(=O)N1CCCN(S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C16H25N3O4S/c1-13-6-7-15(23-4)14(12-13)16(20)18-8-5-9-19(11-10-18)24(21,22)17(2)3/h6-7,12H,5,8-11H2,1-4H3
InChIKeyHWOQCJRUHGOZDA-UHFFFAOYSA-N
MW355.46 g/mol
LogP0.96
Rot. Bonds4

About 4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide

4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide (PubChem CID 110810350) has the molecular formula C16H25N3O4S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound Name4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
PubChem CID110810350
Molecular FormulaC16H25N3O4S
Molecular Weight355.46 g/mol
Exact Mass355.16
IUPAC Name4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
SMILESCOc1ccc(C)cc1C(=O)N1CCCN(S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C16H25N3O4S/c1-13-6-7-15(23-4)14(12-13)16(20)18-8-5-9-19(11-10-18)24(21,22)17(2)3/h6-7,12H,5,8-11H2,1-4H3
InChIKeyHWOQCJRUHGOZDA-UHFFFAOYSA-N
XLogP0.96
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methoxy-5-propan-2-ylbenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 110805042
4-(3-fluoro-4-methoxybenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 110810353
4-(2-methoxy-5-nitrobenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 33007439
N,N-dimethyl-4-(2-methylbenzoyl)-1,4-diazepane-1-sulfonamide
CID 110798257
4-(5-chloro-4-iodo-2-methoxybenzoyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 46412003
(2,5-dimethoxyphenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110810052
[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 110814937
methyl 4-(2-methoxy-5-methylbenzoyl)piperazine-1-carboxylate
CID 110803244
[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 30102559
N-tert-butyl-4-(2-methoxy-5-methylbenzoyl)-1,4-diazepane-1-carboxamide
CID 110813376
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199
(5-fluoro-2-methoxyphenyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31117130

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide?
The IUPAC name of 4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide (CID 110810350) is 4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for 4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide?
The canonical SMILES for 4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide is COc1ccc(C)cc1C(=O)N1CCCN(S(=O)(=O)N(C)C)CC1.
What is the InChIKey of 4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide?
The InChIKey is HWOQCJRUHGOZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4S/c1-13-6-7-15(23-4)14(12-13)16(20)18-8-5-9-19(11-10-18)24(21,22)17(2)3/h6-7,12H,5,8-11H2,1-4H3.
What are the key properties of 4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide?
4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide has a molecular weight of 355.46 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-5-methylbenzoyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 110810350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).