N-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide

C34H30F2N2O4S — CID 162580207

IUPACN-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide
SMILESC/C=C/C(F)(F)c1cc(=O)oc2ccc(Cc3ccc(S(=O)(=O)NCc4cccc(NCc5ccccc5)c4)cc3)cc12
InChIInChI=1S/C34H30F2N2O4S/c1-2-17-34(35,36)31-21-33(39)42-32-16-13-26(20-30(31)32)18-24-11-14-29(15-12-24)43(40,41)38-23-27-9-6-10-28(19-27)37-22-25-7-4-3-5-8-25/h2-17,19-21,37-38H,18,22-23H2,1H3/b17-2+
InChIKeyDSXVSZWIMSNGOP-LAZPYJJCSA-N
MW600.69 g/mol
LogP7.14
Rot. Bonds11

About N-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide

N-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide (PubChem CID 162580207) has the molecular formula C34H30F2N2O4S and a molecular weight of 600.69 g/mol. Its IUPAC name is N-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide
PubChem CID162580207
Molecular FormulaC34H30F2N2O4S
Molecular Weight600.69 g/mol
Exact Mass600.19
IUPAC NameN-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide
SMILESC/C=C/C(F)(F)c1cc(=O)oc2ccc(Cc3ccc(S(=O)(=O)NCc4cccc(NCc5ccccc5)c4)cc3)cc12
InChIInChI=1S/C34H30F2N2O4S/c1-2-17-34(35,36)31-21-33(39)42-32-16-13-26(20-30(31)32)18-24-11-14-29(15-12-24)43(40,41)38-23-27-9-6-10-28(19-27)37-22-25-7-4-3-5-8-25/h2-17,19-21,37-38H,18,22-23H2,1H3/b17-2+
InChIKeyDSXVSZWIMSNGOP-LAZPYJJCSA-N
XLogP7.14
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.69
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(1,1-difluoropropyl)-2-oxochromen-6-yl]methyl]-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 142967304
N-[3-(1-hydroxyethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
CID 11397974
N-(2-methoxyphenyl)-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
CID 11213977
N-[4-(hydroxymethyl)phenyl]-4-[[2-oxo-4-(trifluoromethyl)chromen-6-yl]methyl]benzenesulfonamide
CID 11340781
4-(1,1-difluoroethyl)-6-[(4-methylsulfonylphenyl)methyl]chromen-2-one;ethane;1-(1-ethenoxyethyl)-3-methylbenzene
CID 142967239
4-(aminomethyl)-N-benzylbenzenesulfonamide;hydrochloride
CID 22051273
3-(benzylamino)-N-methylbenzenesulfonamide
CID 43688532
N-(3-benzylphenyl)benzenesulfonamide
CID 3258853
N-(3-benzylphenyl)-4-methylbenzenesulfonamide
CID 3765217
N-benzyl-4-fluorobenzenesulfonamide
CID 835474
N-[(3-fluorophenyl)methyl]-4-(methylamino)benzenesulfonamide
CID 43332122
N-benzyl-4-(1-oxoisochromen-3-yl)benzenesulfonamide
CID 171716746

Frequently Asked Questions

What is the IUPAC name of N-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide (CID 162580207) is N-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide is C/C=C/C(F)(F)c1cc(=O)oc2ccc(Cc3ccc(S(=O)(=O)NCc4cccc(NCc5ccccc5)c4)cc3)cc12.
What is the InChIKey of N-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide?
The InChIKey is DSXVSZWIMSNGOP-LAZPYJJCSA-N. The full InChI is InChI=1S/C34H30F2N2O4S/c1-2-17-34(35,36)31-21-33(39)42-32-16-13-26(20-30(31)32)18-24-11-14-29(15-12-24)43(40,41)38-23-27-9-6-10-28(19-27)37-22-25-7-4-3-5-8-25/h2-17,19-21,37-38H,18,22-23H2,1H3/b17-2+.
What are the key properties of N-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide?
N-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide has a molecular weight of 600.69 g/mol, XLogP of 7.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzylamino)phenyl]methyl]-4-[[4-[(E)-1,1-difluorobut-2-enyl]-2-oxochromen-6-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 162580207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).