2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide

C22H29N3O5S — CID 55917751

IUPAC2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(N2CCCN(C(=O)c3ccc(OC)c(S(=O)(=O)N(C)C)c3)CC2)cc1
InChIInChI=1S/C22H29N3O5S/c1-23(2)31(27,28)21-16-17(6-11-20(21)30-4)22(26)25-13-5-12-24(14-15-25)18-7-9-19(29-3)10-8-18/h6-11,16H,5,12-15H2,1-4H3
InChIKeyUYLYDXQTLFMOLY-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.31
Rot. Bonds6

About 2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide

2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 55917751) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide
PubChem CID55917751
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide
SMILESCOc1ccc(N2CCCN(C(=O)c3ccc(OC)c(S(=O)(=O)N(C)C)c3)CC2)cc1
InChIInChI=1S/C22H29N3O5S/c1-23(2)31(27,28)21-16-17(6-11-20(21)30-4)22(26)25-13-5-12-24(14-15-25)18-7-9-19(29-3)10-8-18/h6-11,16H,5,12-15H2,1-4H3
InChIKeyUYLYDXQTLFMOLY-UHFFFAOYSA-N
XLogP2.31
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N,N-dimethyl-5-(4-methylpiperazine-1-carbonyl)benzenesulfonamide
CID 17027735
3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 2664335
N-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
CID 55919176
2-methoxy-N,N-dimethyl-5-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide
CID 55587046
3,4-dimethoxy-N-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 126410630
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55918017
5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide
CID 55716174
2-chloro-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 4790784
2-fluoro-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 55919329
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918401
N-(3,4-dimethylphenyl)-5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methylbenzenesulfonamide
CID 126415422
2-[4-[3-(dimethylsulfamoyl)-4-methoxybenzoyl]piperazin-1-yl]-N-ethylacetamide
CID 55566418

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide (CID 55917751) is 2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide is COc1ccc(N2CCCN(C(=O)c3ccc(OC)c(S(=O)(=O)N(C)C)c3)CC2)cc1.
What is the InChIKey of 2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is UYLYDXQTLFMOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-23(2)31(27,28)21-16-17(6-11-20(21)30-4)22(26)25-13-5-12-24(14-15-25)18-7-9-19(29-3)10-8-18/h6-11,16H,5,12-15H2,1-4H3.
What are the key properties of 2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide?
2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 55917751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).