2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzothiepine-4,1'-cyclopentane]-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate

C25H31NO8S2 — CID 20523068

IUPAC2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzothiepine-4,1'-cyclopentane]-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate
SMILESCOc1cc2c(cc1OC)C(COCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1)SCC1(CCCC1)C2
InChIInChI=1S/C25H31NO8S2/c1-31-22-13-18-15-25(9-3-4-10-25)17-35-24(21(18)14-23(22)32-2)16-33-11-12-34-36(29,30)20-7-5-19(6-8-20)26(27)28/h5-8,13-14,24H,3-4,9-12,15-17H2,1-2H3
InChIKeyYRNRMJHWPZLGHK-UHFFFAOYSA-N
MW537.66 g/mol
LogP4.92
Rot. Bonds10

About 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzothiepine-4,1'-cyclopentane]-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate

2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzothiepine-4,1'-cyclopentane]-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate (PubChem CID 20523068) has the molecular formula C25H31NO8S2 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzothiepine-4,1'-cyclopentane]-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzothiepine-4,1'-cyclopentane]-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate
PubChem CID20523068
Molecular FormulaC25H31NO8S2
Molecular Weight537.66 g/mol
Exact Mass537.15
IUPAC Name2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzothiepine-4,1'-cyclopentane]-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate
SMILESCOc1cc2c(cc1OC)C(COCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1)SCC1(CCCC1)C2
InChIInChI=1S/C25H31NO8S2/c1-31-22-13-18-15-25(9-3-4-10-25)17-35-24(21(18)14-23(22)32-2)16-33-11-12-34-36(29,30)20-7-5-19(6-8-20)26(27)28/h5-8,13-14,24H,3-4,9-12,15-17H2,1-2H3
InChIKeyYRNRMJHWPZLGHK-UHFFFAOYSA-N
XLogP4.92
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate
CID 20522779
2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzoxepine-4,1'-cyclopentane]-1-yl)methoxy]ethanol
CID 20522788
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
but-3-enyl 4-nitrobenzenesulfonate
CID 11334370
1-[(2-methoxy-5-nitrophenyl)methyl]cyclohexan-1-amine
CID 65020246
2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-nitrobenzenesulfonate
CID 138731853
2-[2-[(8,9-dichloro-7-methoxy-1,3,4,5-tetrahydro-2-benzothiepin-1-yl)methoxy]ethyl]-4-nitrobenzenesulfonic acid
CID 54300942
(1S)-6,7-dimethoxy-1-methyl-2-(4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 23622170
2-[(5-bromo-7-hydroxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate
CID 20523087
[(1R)-2,2-difluorocyclopropyl]methyl 4-nitrobenzenesulfonate
CID 86731320
N-(2-methoxy-4-nitrophenyl)-4-nitrobenzenesulfonamide
CID 3300221
[6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-piperidin-1-ylsulfonylphenyl)methanone
CID 3275213

Frequently Asked Questions

What is the IUPAC name of 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzothiepine-4,1'-cyclopentane]-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate?
The IUPAC name of 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzothiepine-4,1'-cyclopentane]-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate (CID 20523068) is 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzothiepine-4,1'-cyclopentane]-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate.
What is the SMILES notation for 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzothiepine-4,1'-cyclopentane]-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate?
The canonical SMILES for 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzothiepine-4,1'-cyclopentane]-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate is COc1cc2c(cc1OC)C(COCCOS(=O)(=O)c1ccc([N+](=O)[O-])cc1)SCC1(CCCC1)C2.
What is the InChIKey of 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzothiepine-4,1'-cyclopentane]-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate?
The InChIKey is YRNRMJHWPZLGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO8S2/c1-31-22-13-18-15-25(9-3-4-10-25)17-35-24(21(18)14-23(22)32-2)16-33-11-12-34-36(29,30)20-7-5-19(6-8-20)26(27)28/h5-8,13-14,24H,3-4,9-12,15-17H2,1-2H3.
What are the key properties of 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzothiepine-4,1'-cyclopentane]-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate?
2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzothiepine-4,1'-cyclopentane]-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate has a molecular weight of 537.66 g/mol, XLogP of 4.92, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,8-dimethoxyspiro[3,5-dihydro-1H-2-benzothiepine-4,1'-cyclopentane]-1-yl)methoxy]ethyl 4-nitrobenzenesulfonate is sourced from PubChem (CID 20523068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).