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

C20H20N2O4S — CID 89239122

IUPACN-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
SMILESC=CC(=O)NC1C2CN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC21
InChIInChI=1S/C20H20N2O4S/c1-2-19(23)21-20-17-12-22(13-18(17)20)27(24,25)16-10-8-15(9-11-16)26-14-6-4-3-5-7-14/h2-11,17-18,20H,1,12-13H2,(H,21,23)
InChIKeyMKOJGKJIDRLGJE-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.40
Rot. Bonds6

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

N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide (PubChem CID 89239122) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
PubChem CID89239122
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC NameN-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
SMILESC=CC(=O)NC1C2CN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC21
InChIInChI=1S/C20H20N2O4S/c1-2-19(23)21-20-17-12-22(13-18(17)20)27(24,25)16-10-8-15(9-11-16)26-14-6-4-3-5-7-14/h2-11,17-18,20H,1,12-13H2,(H,21,23)
InChIKeyMKOJGKJIDRLGJE-UHFFFAOYSA-N
XLogP2.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89238635
[2-phenyl-1-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]ethyl]carbamic acid
CID 89239193
N-(2-phenylethyl)-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89237968
3-phenyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236976
N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]furan-2-carboxamide
CID 89237728
N-[3-[3-(6-methylpyrazin-2-yl)oxyphenyl]sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89235902
N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide
CID 89237647
N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide
CID 89236222
3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236661
N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236684
N-methyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide
CID 89238203
N-[1-[(6-phenyl-3-pyridinyl)sulfonyl]azetidin-3-yl]prop-2-enamide
CID 89237229

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
The IUPAC name of N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide (CID 89239122) is N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide.
What is the SMILES notation for N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
The canonical SMILES for N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide is C=CC(=O)NC1C2CN(S(=O)(=O)c3ccc(Oc4ccccc4)cc3)CC21.
What is the InChIKey of N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
The InChIKey is MKOJGKJIDRLGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-2-19(23)21-20-17-12-22(13-18(17)20)27(24,25)16-10-8-15(9-11-16)26-14-6-4-3-5-7-14/h2-11,17-18,20H,1,12-13H2,(H,21,23).
What are the key properties of N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide has a molecular weight of 384.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide is sourced from PubChem (CID 89239122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).