N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C25H30N2O5S — CID 25350840

IUPACN-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C25H30N2O5S/c28-25(27-14-3-6-18-5-1-2-7-22(18)27)19-8-10-20(11-9-19)26-33(29,30)21-12-13-23-24(17-21)32-16-4-15-31-23/h8-13,17-18,22,26H,1-7,14-16H2/t18-,22+/m1/s1
InChIKeyJXNBLGXOQADTFI-GCJKJVERSA-N
MW470.59 g/mol
LogP4.44
Rot. Bonds4

About N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 25350840) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID25350840
Molecular FormulaC25H30N2O5S
Molecular Weight470.59 g/mol
Exact Mass470.19
IUPAC NameN-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCC[C@H]2CCCC[C@@H]21
InChIInChI=1S/C25H30N2O5S/c28-25(27-14-3-6-18-5-1-2-7-22(18)27)19-8-10-20(11-9-19)26-33(29,30)21-12-13-23-24(17-21)32-16-4-15-31-23/h8-13,17-18,22,26H,1-7,14-16H2/t18-,22+/m1/s1
InChIKeyJXNBLGXOQADTFI-GCJKJVERSA-N
XLogP4.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.59
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide with MolForge

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Related Compounds

N-[4-[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 25356577
N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41080426
N-[4-(3-methylpiperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 18160416
N-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)phenyl]cyclopentanecarboxamide
CID 9330132
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)benzamide
CID 42153471
N-[4-(cyclopropanecarbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110604226
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]ethanone
CID 41156580
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 8802986
4-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]-N-methoxybenzenesulfonamide
CID 97195759
N-(4-cyclopentyloxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 35548290
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide
CID 11539479
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-methylsulfonylbenzamide
CID 11553986

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 25350840) is N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCC[C@H]2CCCC[C@@H]21.
What is the InChIKey of N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is JXNBLGXOQADTFI-GCJKJVERSA-N. The full InChI is InChI=1S/C25H30N2O5S/c28-25(27-14-3-6-18-5-1-2-7-22(18)27)19-8-10-20(11-9-19)26-33(29,30)21-12-13-23-24(17-21)32-16-4-15-31-23/h8-13,17-18,22,26H,1-7,14-16H2/t18-,22+/m1/s1.
What are the key properties of N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 470.59 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 25350840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).