N-[2-[[(Z)-2-(benzenesulfonyl)-2-cyano-1-(methylamino)ethenyl]amino]ethyl]-5-[(dimethylamino)methyl]furan-2-carboxamide

C20H25N5O4S — CID 22841781

IUPACN-[2-[[(Z)-2-(benzenesulfonyl)-2-cyano-1-(methylamino)ethenyl]amino]ethyl]-5-[(dimethylamino)methyl]furan-2-carboxamide
SMILESCN/C(NCCNC(=O)c1ccc(CN(C)C)o1)=C(\C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H25N5O4S/c1-22-19(18(13-21)30(27,28)16-7-5-4-6-8-16)23-11-12-24-20(26)17-10-9-15(29-17)14-25(2)3/h4-10,22-23H,11-12,14H2,1-3H3,(H,24,26)/b19-18-
InChIKeyDYAOKTSVJPHSEL-HNENSFHCSA-N
MW431.52 g/mol
LogP1.05
Rot. Bonds10

About N-[2-[[(Z)-2-(benzenesulfonyl)-2-cyano-1-(methylamino)ethenyl]amino]ethyl]-5-[(dimethylamino)methyl]furan-2-carboxamide

N-[2-[[(Z)-2-(benzenesulfonyl)-2-cyano-1-(methylamino)ethenyl]amino]ethyl]-5-[(dimethylamino)methyl]furan-2-carboxamide (PubChem CID 22841781) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[2-[[(Z)-2-(benzenesulfonyl)-2-cyano-1-(methylamino)ethenyl]amino]ethyl]-5-[(dimethylamino)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(Z)-2-(benzenesulfonyl)-2-cyano-1-(methylamino)ethenyl]amino]ethyl]-5-[(dimethylamino)methyl]furan-2-carboxamide
PubChem CID22841781
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC NameN-[2-[[(Z)-2-(benzenesulfonyl)-2-cyano-1-(methylamino)ethenyl]amino]ethyl]-5-[(dimethylamino)methyl]furan-2-carboxamide
SMILESCN/C(NCCNC(=O)c1ccc(CN(C)C)o1)=C(\C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H25N5O4S/c1-22-19(18(13-21)30(27,28)16-7-5-4-6-8-16)23-11-12-24-20(26)17-10-9-15(29-17)14-25(2)3/h4-10,22-23H,11-12,14H2,1-3H3,(H,24,26)/b19-18-
InChIKeyDYAOKTSVJPHSEL-HNENSFHCSA-N
XLogP1.05
TPSA127.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(Z)-2-(benzenesulfonyl)-2-cyano-1-(methylamino)ethenyl]amino]ethyl]-5-[(dimethylamino)methyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[(Z)-2-(benzenesulfonyl)-2-cyano-1-(methylamino)ethenyl]amino]ethyl]-5-[(dimethylamino)methyl]furan-2-carboxamide (CID 22841781) is N-[2-[[(Z)-2-(benzenesulfonyl)-2-cyano-1-(methylamino)ethenyl]amino]ethyl]-5-[(dimethylamino)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[(Z)-2-(benzenesulfonyl)-2-cyano-1-(methylamino)ethenyl]amino]ethyl]-5-[(dimethylamino)methyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[(Z)-2-(benzenesulfonyl)-2-cyano-1-(methylamino)ethenyl]amino]ethyl]-5-[(dimethylamino)methyl]furan-2-carboxamide is CN/C(NCCNC(=O)c1ccc(CN(C)C)o1)=C(\C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[2-[[(Z)-2-(benzenesulfonyl)-2-cyano-1-(methylamino)ethenyl]amino]ethyl]-5-[(dimethylamino)methyl]furan-2-carboxamide?
The InChIKey is DYAOKTSVJPHSEL-HNENSFHCSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-22-19(18(13-21)30(27,28)16-7-5-4-6-8-16)23-11-12-24-20(26)17-10-9-15(29-17)14-25(2)3/h4-10,22-23H,11-12,14H2,1-3H3,(H,24,26)/b19-18-.
What are the key properties of N-[2-[[(Z)-2-(benzenesulfonyl)-2-cyano-1-(methylamino)ethenyl]amino]ethyl]-5-[(dimethylamino)methyl]furan-2-carboxamide?
N-[2-[[(Z)-2-(benzenesulfonyl)-2-cyano-1-(methylamino)ethenyl]amino]ethyl]-5-[(dimethylamino)methyl]furan-2-carboxamide has a molecular weight of 431.52 g/mol, XLogP of 1.05, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(Z)-2-(benzenesulfonyl)-2-cyano-1-(methylamino)ethenyl]amino]ethyl]-5-[(dimethylamino)methyl]furan-2-carboxamide is sourced from PubChem (CID 22841781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).