N-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide

C23H25N3O4S — CID 89237338

IUPACN-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
SMILESC=CC(=O)NC1C2CN(S(=O)(=O)Cc3ccc(NC(=O)Cc4ccccc4)cc3)CC21
InChIInChI=1S/C23H25N3O4S/c1-2-21(27)25-23-19-13-26(14-20(19)23)31(29,30)15-17-8-10-18(11-9-17)24-22(28)12-16-6-4-3-5-7-16/h2-11,19-20,23H,1,12-15H2,(H,24,28)(H,25,27)
InChIKeyYKXHNNZKUUSQGB-UHFFFAOYSA-N
MW439.54 g/mol
LogP1.93
Rot. Bonds8

About N-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide

N-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide (PubChem CID 89237338) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
PubChem CID89237338
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC NameN-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
SMILESC=CC(=O)NC1C2CN(S(=O)(=O)Cc3ccc(NC(=O)Cc4ccccc4)cc3)CC21
InChIInChI=1S/C23H25N3O4S/c1-2-21(27)25-23-19-13-26(14-20(19)23)31(29,30)15-17-8-10-18(11-9-17)24-22(28)12-16-6-4-3-5-7-16/h2-11,19-20,23H,1,12-15H2,(H,24,28)(H,25,27)
InChIKeyYKXHNNZKUUSQGB-UHFFFAOYSA-N
XLogP1.93
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide with MolForge

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Related Compounds

N-[1-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]azetidin-3-yl]prop-2-enamide
CID 89236641
N-[6-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide
CID 89236037
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
1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide
CID 55690493
3-cyclohexyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236661
[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
N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89239122
4-benzylsulfonyl-1,2,6-trimethylpiperazine
CID 110662416
N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide
CID 89237647
N-[(4-benzylsulfonylmorpholin-3-yl)methyl]prop-2-enamide
CID 172889650

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
The IUPAC name of N-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide (CID 89237338) is N-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide.
What is the SMILES notation for N-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
The canonical SMILES for N-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide is C=CC(=O)NC1C2CN(S(=O)(=O)Cc3ccc(NC(=O)Cc4ccccc4)cc3)CC21.
What is the InChIKey of N-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
The InChIKey is YKXHNNZKUUSQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-2-21(27)25-23-19-13-26(14-20(19)23)31(29,30)15-17-8-10-18(11-9-17)24-22(28)12-16-6-4-3-5-7-16/h2-11,19-20,23H,1,12-15H2,(H,24,28)(H,25,27).
What are the key properties of N-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
N-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide has a molecular weight of 439.54 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide is sourced from PubChem (CID 89237338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).