N-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide

C21H27N3O5S — CID 55919176

IUPACN-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(N2CCCN(C(=O)c3cccc(S(=O)(=O)N(C)OC)c3)CC2)cc1
InChIInChI=1S/C21H27N3O5S/c1-22(29-3)30(26,27)20-7-4-6-17(16-20)21(25)24-13-5-12-23(14-15-24)18-8-10-19(28-2)11-9-18/h4,6-11,16H,5,12-15H2,1-3H3
InChIKeyLDQQDNILBWFMBT-UHFFFAOYSA-N
MW433.53 g/mol
LogP2.23
Rot. Bonds6

About N-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide

N-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide (PubChem CID 55919176) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
PubChem CID55919176
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide
SMILESCOc1ccc(N2CCCN(C(=O)c3cccc(S(=O)(=O)N(C)OC)c3)CC2)cc1
InChIInChI=1S/C21H27N3O5S/c1-22(29-3)30(26,27)20-7-4-6-17(16-20)21(25)24-13-5-12-23(14-15-24)18-8-10-19(28-2)11-9-18/h4,6-11,16H,5,12-15H2,1-3H3
InChIKeyLDQQDNILBWFMBT-UHFFFAOYSA-N
XLogP2.23
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 2664335
3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55334117
N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956827
2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 55917751
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
CID 55918017
N-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55566298
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55334086
N-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 2597934
N,N-dimethyl-3-(4-pyridin-4-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 9228437
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918401
N-methoxy-N-methyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9226742
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483

Frequently Asked Questions

What is the IUPAC name of N-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide (CID 55919176) is N-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide is COc1ccc(N2CCCN(C(=O)c3cccc(S(=O)(=O)N(C)OC)c3)CC2)cc1.
What is the InChIKey of N-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide?
The InChIKey is LDQQDNILBWFMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-22(29-3)30(26,27)20-7-4-6-17(16-20)21(25)24-13-5-12-23(14-15-24)18-8-10-19(28-2)11-9-18/h4,6-11,16H,5,12-15H2,1-3H3.
What are the key properties of N-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide?
N-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide has a molecular weight of 433.53 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 55919176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).