8-amino-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dihydro-3H-1,2-benzodioxepine-7-sulfonamide

C22H30N4O5S — CID 88643833

IUPAC8-amino-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dihydro-3H-1,2-benzodioxepine-7-sulfonamide
SMILESCOc1ccccc1N1CCN(CCNS(=O)(=O)c2cc3c(cc2N)OOCCC3)CC1
InChIInChI=1S/C22H30N4O5S/c1-29-20-7-3-2-6-19(20)26-12-10-25(11-13-26)9-8-24-32(27,28)22-15-17-5-4-14-30-31-21(17)16-18(22)23/h2-3,6-7,15-16,24H,4-5,8-14,23H2,1H3
InChIKeyDBNVKXQODAQSHK-UHFFFAOYSA-N
MW462.57 g/mol
LogP1.63
Rot. Bonds7

About 8-amino-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dihydro-3H-1,2-benzodioxepine-7-sulfonamide

8-amino-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dihydro-3H-1,2-benzodioxepine-7-sulfonamide (PubChem CID 88643833) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is 8-amino-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dihydro-3H-1,2-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound Name8-amino-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dihydro-3H-1,2-benzodioxepine-7-sulfonamide
PubChem CID88643833
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Name8-amino-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dihydro-3H-1,2-benzodioxepine-7-sulfonamide
SMILESCOc1ccccc1N1CCN(CCNS(=O)(=O)c2cc3c(cc2N)OOCCC3)CC1
InChIInChI=1S/C22H30N4O5S/c1-29-20-7-3-2-6-19(20)26-12-10-25(11-13-26)9-8-24-32(27,28)22-15-17-5-4-14-30-31-21(17)16-18(22)23/h2-3,6-7,15-16,24H,4-5,8-14,23H2,1H3
InChIKeyDBNVKXQODAQSHK-UHFFFAOYSA-N
XLogP1.63
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 42267824
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42267855
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-nitrobenzenesulfonamide
CID 42267812
4-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide
CID 42267853
N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388653
5-chloro-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-2-methylbenzenesulfonamide
CID 42388721
5-(dimethylamino)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]naphthalene-1-sulfonamide
CID 44598727
2-methoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]aniline
CID 22458185
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1-(3-methylphenyl)methanesulfonamide
CID 29344573
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenylethanesulfonamide
CID 29344564
1-[3-(dimethylsulfamoylamino)propyl]-4-(2-methoxyphenyl)piperazine
CID 110284680
3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylsulfamoyl)phenyl]-2,2-dimethylpropanamide
CID 46110398

Frequently Asked Questions

What is the IUPAC name of 8-amino-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dihydro-3H-1,2-benzodioxepine-7-sulfonamide?
The IUPAC name of 8-amino-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dihydro-3H-1,2-benzodioxepine-7-sulfonamide (CID 88643833) is 8-amino-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dihydro-3H-1,2-benzodioxepine-7-sulfonamide.
What is the SMILES notation for 8-amino-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dihydro-3H-1,2-benzodioxepine-7-sulfonamide?
The canonical SMILES for 8-amino-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dihydro-3H-1,2-benzodioxepine-7-sulfonamide is COc1ccccc1N1CCN(CCNS(=O)(=O)c2cc3c(cc2N)OOCCC3)CC1.
What is the InChIKey of 8-amino-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dihydro-3H-1,2-benzodioxepine-7-sulfonamide?
The InChIKey is DBNVKXQODAQSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-29-20-7-3-2-6-19(20)26-12-10-25(11-13-26)9-8-24-32(27,28)22-15-17-5-4-14-30-31-21(17)16-18(22)23/h2-3,6-7,15-16,24H,4-5,8-14,23H2,1H3.
What are the key properties of 8-amino-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dihydro-3H-1,2-benzodioxepine-7-sulfonamide?
8-amino-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dihydro-3H-1,2-benzodioxepine-7-sulfonamide has a molecular weight of 462.57 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-4,5-dihydro-3H-1,2-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 88643833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).