N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide

C22H29N3O5S — CID 55956569

IUPACN-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(C(=O)N2CCCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C22H29N3O5S/c1-29-17-12-23-31(27,28)21-10-4-18(5-11-21)22(26)25-14-3-13-24(15-16-25)19-6-8-20(30-2)9-7-19/h4-11,23H,3,12-17H2,1-2H3
InChIKeyVMFNWIDMOQBKQS-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.97
Rot. Bonds8

About N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide

N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide (PubChem CID 55956569) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
PubChem CID55956569
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC NameN-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
SMILESCOCCNS(=O)(=O)c1ccc(C(=O)N2CCCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C22H29N3O5S/c1-29-17-12-23-31(27,28)21-10-4-18(5-11-21)22(26)25-14-3-13-24(15-16-25)19-6-8-20(30-2)9-7-19/h4-11,23H,3,12-17H2,1-2H3
InChIKeyVMFNWIDMOQBKQS-UHFFFAOYSA-N
XLogP1.97
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55956568
N-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55566298
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 9158819
4-(4-acetylpiperazine-1-carbonyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 34840068
N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956951
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918401
4-fluoro-N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55956692
N-cyclopentyl-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 3226941
N-ethyl-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-4-methylbenzenesulfonamide
CID 55955544
4-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]-N-(2-methoxyethyl)benzenesulfonamide
CID 56512190
N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956827
[4-(methoxymethyl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6498957

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide (CID 55956569) is N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide is COCCNS(=O)(=O)c1ccc(C(=O)N2CCCN(c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
The InChIKey is VMFNWIDMOQBKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-29-17-12-23-31(27,28)21-10-4-18(5-11-21)22(26)25-14-3-13-24(15-16-25)19-6-8-20(30-2)9-7-19/h4-11,23H,3,12-17H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide?
N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 55956569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).