7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane

C18H18N2O6S2 — CID 90630983

IUPAC7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCSC(c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C18H18N2O6S2/c21-20(22)14-2-1-3-15(11-14)28(23,24)19-7-6-18(27-9-8-19)13-4-5-16-17(10-13)26-12-25-16/h1-5,10-11,18H,6-9,12H2
InChIKeyLUAMTOJFXPEIOA-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.19
Rot. Bonds4

About 7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane

7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane (PubChem CID 90630983) has the molecular formula C18H18N2O6S2 and a molecular weight of 422.48 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane
PubChem CID90630983
Molecular FormulaC18H18N2O6S2
Molecular Weight422.48 g/mol
Exact Mass422.06
IUPAC Name7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCSC(c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C18H18N2O6S2/c21-20(22)14-2-1-3-15(11-14)28(23,24)19-7-6-18(27-9-8-19)13-4-5-16-17(10-13)26-12-25-16/h1-5,10-11,18H,6-9,12H2
InChIKeyLUAMTOJFXPEIOA-UHFFFAOYSA-N
XLogP3.19
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(1,3-benzodioxol-5-yl)-4-(3,4-difluorophenyl)sulfonyl-1,4-thiazepane
CID 90631021
(7S)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-7-phenyl-1,4-thiazepane
CID 124670839
7-(1,3-benzodioxol-5-yl)-4-propan-2-ylsulfonyl-1,4-thiazepane
CID 90631000
7-(1,3-benzodioxol-5-yl)-4-benzylsulfonyl-1,4-thiazepane
CID 90630971
7-(1,3-benzodioxol-5-yl)-4-(1-methylimidazol-4-yl)sulfonyl-1,4-thiazepane
CID 90631034
7-(1,3-benzodioxol-5-yl)-4-[(3-methylphenyl)methylsulfonyl]-1,4-thiazepane
CID 90631012
1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
[7-(1,3-benzodioxol-5-yl)-1,4-thiazepan-4-yl]-(5-nitrofuran-2-yl)methanone
CID 90630712
3-(3-nitrophenyl)sulfonyl-8-oxa-3-azabicyclo[3.2.1]octane
CID 171592449
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane (CID 90630983) is 7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane is O=[N+]([O-])c1cccc(S(=O)(=O)N2CCSC(c3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane?
The InChIKey is LUAMTOJFXPEIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S2/c21-20(22)14-2-1-3-15(11-14)28(23,24)19-7-6-18(27-9-8-19)13-4-5-16-17(10-13)26-12-25-16/h1-5,10-11,18H,6-9,12H2.
What are the key properties of 7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane?
7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane has a molecular weight of 422.48 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-4-(3-nitrophenyl)sulfonyl-1,4-thiazepane is sourced from PubChem (CID 90630983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).