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

C25H29N3O5S — CID 89236037

IUPACN-[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
SMILESC=CC(=O)NC1CC2CCN(S(=O)(=O)Cc3ccc(NC(=O)Cc4ccccc4)cc3)CC2O1
InChIInChI=1S/C25H29N3O5S/c1-2-23(29)27-25-15-20-12-13-28(16-22(20)33-25)34(31,32)17-19-8-10-21(11-9-19)26-24(30)14-18-6-4-3-5-7-18/h2-11,20,22,25H,1,12-17H2,(H,26,30)(H,27,29)
InChIKeySVVOMCZIUWCJBI-UHFFFAOYSA-N
MW483.59 g/mol
LogP2.44
Rot. Bonds8

About 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

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 (PubChem CID 89236037) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID89236037
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC NameN-[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
SMILESC=CC(=O)NC1CC2CCN(S(=O)(=O)Cc3ccc(NC(=O)Cc4ccccc4)cc3)CC2O1
InChIInChI=1S/C25H29N3O5S/c1-2-23(29)27-25-15-20-12-13-28(16-22(20)33-25)34(31,32)17-19-8-10-21(11-9-19)26-24(30)14-18-6-4-3-5-7-18/h2-11,20,22,25H,1,12-17H2,(H,26,30)(H,27,29)
InChIKeySVVOMCZIUWCJBI-UHFFFAOYSA-N
XLogP2.44
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 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-[3-[[4-[(2-phenylacetyl)amino]phenyl]methylsulfonyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89237338
3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]phenyl]propanamide
CID 89237901
benzyl-[[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]methyl]carbamic acid
CID 89238708
N-(naphthalen-1-ylmethyl)-4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]benzamide
CID 89238684
N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]piperidine-1-carboxamide
CID 89237683
1-benzylsulfonyl-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]piperidine-4-carboxamide
CID 55690493
3-(1-adamantyl)-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]propanamide
CID 89237067
N-benzyl-N-methyl-4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
CID 89239229
N-[2-(4-methoxyphenyl)ethyl]-4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]benzamide
CID 89237797
N-[(4-benzylsulfonylmorpholin-3-yl)methyl]prop-2-enamide
CID 172889650
N-[6-[4-[4-(6-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]sulfonyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]prop-2-enamide
CID 89238515

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)NC1CC2CCN(S(=O)(=O)Cc3ccc(NC(=O)Cc4ccccc4)cc3)CC2O1.
What is the InChIKey of 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?
The InChIKey is SVVOMCZIUWCJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-2-23(29)27-25-15-20-12-13-28(16-22(20)33-25)34(31,32)17-19-8-10-21(11-9-19)26-24(30)14-18-6-4-3-5-7-18/h2-11,20,22,25H,1,12-17H2,(H,26,30)(H,27,29).
What are the key properties of 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?
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 has a molecular weight of 483.59 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89236037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).