2-[(4-methylphenyl)sulfonylamino]ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C19H21NO6S — CID 8002918

IUPAC2-[(4-methylphenyl)sulfonylamino]ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCc1ccc(S(=O)(=O)NCCOC(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H21NO6S/c1-14-3-6-16(7-4-14)27(22,23)20-9-12-26-19(21)15-5-8-17-18(13-15)25-11-2-10-24-17/h3-8,13,20H,2,9-12H2,1H3
InChIKeyCIWFFLCTLPDNCG-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.29
Rot. Bonds6

About 2-[(4-methylphenyl)sulfonylamino]ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

2-[(4-methylphenyl)sulfonylamino]ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 8002918) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID8002918
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name2-[(4-methylphenyl)sulfonylamino]ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCc1ccc(S(=O)(=O)NCCOC(=O)c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C19H21NO6S/c1-14-3-6-16(7-4-14)27(22,23)20-9-12-26-19(21)15-5-8-17-18(13-15)25-11-2-10-24-17/h3-8,13,20H,2,9-12H2,1H3
InChIKeyCIWFFLCTLPDNCG-UHFFFAOYSA-N
XLogP2.29
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl)methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoate
CID 7803568
2-[(4-methylphenyl)sulfonylamino]ethyl 3-methyl-4-nitrobenzoate
CID 8002850
N-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 167929542
N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9400978
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfonylethanone
CID 2738487
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)acetate
CID 55402184
N-(2-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide;hydrochloride
CID 119960215
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-methylbenzoate
CID 7695925
4-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)propanoylamino]-2-methylbenzamide
CID 56527363
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55368032
N-[2-(4-methylphenoxy)ethyl]-1,3-benzodioxole-5-sulfonamide
CID 113099181
N-[3-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 169373081

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 8002918) is 2-[(4-methylphenyl)sulfonylamino]ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is Cc1ccc(S(=O)(=O)NCCOC(=O)c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is CIWFFLCTLPDNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-14-3-6-16(7-4-14)27(22,23)20-9-12-26-19(21)15-5-8-17-18(13-15)25-11-2-10-24-17/h3-8,13,20H,2,9-12H2,1H3.
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
2-[(4-methylphenyl)sulfonylamino]ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]ethyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 8002918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).