N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide

C14H15N3O5S — CID 89238635

IUPACN-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
SMILESC=CC(=O)NC1C2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC21
InChIInChI=1S/C14H15N3O5S/c1-2-13(18)15-14-11-7-16(8-12(11)14)23(21,22)10-5-3-9(4-6-10)17(19)20/h2-6,11-12,14H,1,7-8H2,(H,15,18)
InChIKeyZIYBMMQKEQFTSA-UHFFFAOYSA-N
MW337.36 g/mol
LogP0.52
Rot. Bonds5

About N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide

N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide (PubChem CID 89238635) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
PubChem CID89238635
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC NameN-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
SMILESC=CC(=O)NC1C2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC21
InChIInChI=1S/C14H15N3O5S/c1-2-13(18)15-14-11-7-16(8-12(11)14)23(21,22)10-5-3-9(4-6-10)17(19)20/h2-6,11-12,14H,1,7-8H2,(H,15,18)
InChIKeyZIYBMMQKEQFTSA-UHFFFAOYSA-N
XLogP0.52
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89239122
N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide
CID 89237647
(1S,5R)-3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-amine
CID 99779560
N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]furan-2-carboxamide
CID 89237728
3-phenyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236976
N-(2-phenylethyl)-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89237968
3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236661
N-[5-(4-nitrophenyl)sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89237131
(1R,5S)-7-(4-bromophenyl)-3-(4-nitrophenyl)sulfonyl-6-prop-2-enyl-3,6-diazabicyclo[3.1.1]heptane
CID 102490239
(3S)-1-(4-nitrophenyl)sulfonylpiperidin-3-ol
CID 93033901
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89238310
3,5-dihydroxy-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]benzamide
CID 108562893

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
The IUPAC name of N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide (CID 89238635) is N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide.
What is the SMILES notation for N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
The canonical SMILES for N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide is C=CC(=O)NC1C2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC21.
What is the InChIKey of N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
The InChIKey is ZIYBMMQKEQFTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c1-2-13(18)15-14-11-7-16(8-12(11)14)23(21,22)10-5-3-9(4-6-10)17(19)20/h2-6,11-12,14H,1,7-8H2,(H,15,18).
What are the key properties of N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide has a molecular weight of 337.36 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide is sourced from PubChem (CID 89238635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).