N-(cyclopropylmethyl)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-4-amine

C17H23N3O6S — CID 119987562

IUPACN-(cyclopropylmethyl)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-4-amine
SMILESO=[N+]([O-])c1cc2c(cc1S(=O)(=O)N1CCC(NCC3CC3)CC1)OCCO2
InChIInChI=1S/C17H23N3O6S/c21-20(22)14-9-15-16(26-8-7-25-15)10-17(14)27(23,24)19-5-3-13(4-6-19)18-11-12-1-2-12/h9-10,12-13,18H,1-8,11H2
InChIKeyVDMYPCISLHOVRK-UHFFFAOYSA-N
MW397.45 g/mol
LogP1.52
Rot. Bonds6

About N-(cyclopropylmethyl)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-4-amine

N-(cyclopropylmethyl)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-4-amine (PubChem CID 119987562) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-4-amine
PubChem CID119987562
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC NameN-(cyclopropylmethyl)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-4-amine
SMILESO=[N+]([O-])c1cc2c(cc1S(=O)(=O)N1CCC(NCC3CC3)CC1)OCCO2
InChIInChI=1S/C17H23N3O6S/c21-20(22)14-9-15-16(26-8-7-25-15)10-17(14)27(23,24)19-5-3-13(4-6-19)18-11-12-1-2-12/h9-10,12-13,18H,1-8,11H2
InChIKeyVDMYPCISLHOVRK-UHFFFAOYSA-N
XLogP1.52
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.52
H-Bond Donors ≤ 51
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

(3R)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]pyrrolidin-3-amine;hydrochloride
CID 119962543
N-(cyclopropylmethyl)-1-(2,5-dimethylfuran-3-yl)sulfonylpiperidin-4-amine
CID 86784647
1-[1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-3-yl]ethanamine
CID 119984350
N-(cyclopropylmethyl)-1-(3,6-dimethyl-2-nitrophenyl)sulfonylpiperidin-4-amine
CID 120711464
1-(5-chloro-2-fluorophenyl)sulfonyl-N-(cyclopropylmethyl)piperidin-4-amine
CID 120894115
N-(cyclopropylmethyl)-1-(2,3-dichlorophenyl)sulfonylpiperidin-4-amine
CID 119987433
4-(4-ethylpiperidin-1-yl)sulfonyl-3-nitroaniline
CID 62152076
N-(cyclopropylmethyl)-1-(4-methyl-3-nitrophenyl)piperidin-4-amine
CID 115307590
N-(cyclopropylmethyl)-1-(2,4-difluoro-5-methylphenyl)sulfonylpiperidin-4-amine
CID 119987503
6-ethenylsulfonyl-7-nitro-2,3-dihydro-1,4-benzodioxine
CID 43446375
1-[(3-chloro-4-nitrophenyl)methyl]-N-(cyclopropylmethyl)piperidin-4-amine;hydrochloride
CID 120841447
N-(2-amino-1-cyclopentylethyl)-7-nitro-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 120585219

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-4-amine?
The IUPAC name of N-(cyclopropylmethyl)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-4-amine (CID 119987562) is N-(cyclopropylmethyl)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-4-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-4-amine?
The canonical SMILES for N-(cyclopropylmethyl)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-4-amine is O=[N+]([O-])c1cc2c(cc1S(=O)(=O)N1CCC(NCC3CC3)CC1)OCCO2.
What is the InChIKey of N-(cyclopropylmethyl)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-4-amine?
The InChIKey is VDMYPCISLHOVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O6S/c21-20(22)14-9-15-16(26-8-7-25-15)10-17(14)27(23,24)19-5-3-13(4-6-19)18-11-12-1-2-12/h9-10,12-13,18H,1-8,11H2.
What are the key properties of N-(cyclopropylmethyl)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-4-amine?
N-(cyclopropylmethyl)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-4-amine has a molecular weight of 397.45 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-1-[(7-nitro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfonyl]piperidin-4-amine is sourced from PubChem (CID 119987562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).