N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide

C20H25N3O5S — CID 89237647

IUPACN-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide
SMILESC=CC(=O)NC1C2CN(S(=O)(=O)c3ccc(NC(=O)C4CCOCC4)cc3)CC21
InChIInChI=1S/C20H25N3O5S/c1-2-18(24)22-19-16-11-23(12-17(16)19)29(26,27)15-5-3-14(4-6-15)21-20(25)13-7-9-28-10-8-13/h2-6,13,16-17,19H,1,7-12H2,(H,21,25)(H,22,24)
InChIKeyNWZFPOPVDYCQPZ-UHFFFAOYSA-N
MW419.50 g/mol
LogP0.97
Rot. Bonds6

About N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide

N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide (PubChem CID 89237647) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide
PubChem CID89237647
Molecular FormulaC20H25N3O5S
Molecular Weight419.50 g/mol
Exact Mass419.15
IUPAC NameN-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide
SMILESC=CC(=O)NC1C2CN(S(=O)(=O)c3ccc(NC(=O)C4CCOCC4)cc3)CC21
InChIInChI=1S/C20H25N3O5S/c1-2-18(24)22-19-16-11-23(12-17(16)19)29(26,27)15-5-3-14(4-6-15)21-20(25)13-7-9-28-10-8-13/h2-6,13,16-17,19H,1,7-12H2,(H,21,25)(H,22,24)
InChIKeyNWZFPOPVDYCQPZ-UHFFFAOYSA-N
XLogP0.97
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide with MolForge

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Related Compounds

N-methyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide
CID 89238203
N-(4-piperidin-1-ylsulfonylphenyl)oxane-4-carboxamide
CID 31962865
N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]furan-2-carboxamide
CID 89237728
N-[3-(4-nitrophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89238635
3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236661
3-phenyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236976
N-methyl-N-[4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylphenyl]oxane-4-carboxamide
CID 89235923
N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89239122
N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide
CID 89236264
N-[4-[4-(morpholine-4-carbonyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide
CID 67194643
N-[4-(difluoromethylsulfonyl)phenyl]oxane-4-carboxamide
CID 31972791
N-[4-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide
CID 30179617

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide?
The IUPAC name of N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide (CID 89237647) is N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide?
The canonical SMILES for N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide is C=CC(=O)NC1C2CN(S(=O)(=O)c3ccc(NC(=O)C4CCOCC4)cc3)CC21.
What is the InChIKey of N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide?
The InChIKey is NWZFPOPVDYCQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-2-18(24)22-19-16-11-23(12-17(16)19)29(26,27)15-5-3-14(4-6-15)21-20(25)13-7-9-28-10-8-13/h2-6,13,16-17,19H,1,7-12H2,(H,21,25)(H,22,24).
What are the key properties of N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide?
N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide has a molecular weight of 419.50 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 89237647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).