N,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide

C30H28N4O4S — CID 23931111

IUPACN,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C)ccc1/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C30H28N4O4S/c1-4-33(5-2)39(36,37)28-17-21(3)15-16-26(28)31-19-23-20-34(24-12-7-6-8-13-24)32-29(23)25-18-22-11-9-10-14-27(22)38-30(25)35/h6-20H,4-5H2,1-3H3/b31-19+
InChIKeyJPRAGVCVPZBCEC-ZCTHSVRISA-N
MW540.65 g/mol
LogP5.74
Rot. Bonds8

About N,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide

N,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide (PubChem CID 23931111) has the molecular formula C30H28N4O4S and a molecular weight of 540.65 g/mol. Its IUPAC name is N,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
PubChem CID23931111
Molecular FormulaC30H28N4O4S
Molecular Weight540.65 g/mol
Exact Mass540.18
IUPAC NameN,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cc(C)ccc1/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C30H28N4O4S/c1-4-33(5-2)39(36,37)28-17-21(3)15-16-26(28)31-19-23-20-34(24-12-7-6-8-13-24)32-29(23)25-18-22-11-9-10-14-27(22)38-30(25)35/h6-20H,4-5H2,1-3H3/b31-19+
InChIKeyJPRAGVCVPZBCEC-ZCTHSVRISA-N
XLogP5.74
TPSA97.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of N,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide (CID 23931111) is N,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cc(C)ccc1/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2oc1=O.
What is the InChIKey of N,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
The InChIKey is JPRAGVCVPZBCEC-ZCTHSVRISA-N. The full InChI is InChI=1S/C30H28N4O4S/c1-4-33(5-2)39(36,37)28-17-21(3)15-16-26(28)31-19-23-20-34(24-12-7-6-8-13-24)32-29(23)25-18-22-11-9-10-14-27(22)38-30(25)35/h6-20H,4-5H2,1-3H3/b31-19+.
What are the key properties of N,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide?
N,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide has a molecular weight of 540.65 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 23931111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).