N-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide

C22H27N5O3S — CID 27274822

IUPACN-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide
SMILESCCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(=O)N(c3ccccc3)N=C2C)c(C)c1
InChIInChI=1S/C22H27N5O3S/c1-5-26(14-13-23-31(4,29)30)19-11-12-20(16(2)15-19)24-21-17(3)25-27(22(21)28)18-9-7-6-8-10-18/h6-12,15,23H,5,13-14H2,1-4H3/b24-21+
InChIKeyUOFMHFWNEYTYJW-DARPEHSRSA-N
MW441.56 g/mol
LogP2.87
Rot. Bonds8

About N-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide

N-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide (PubChem CID 27274822) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is N-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide
PubChem CID27274822
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC NameN-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide
SMILESCCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(=O)N(c3ccccc3)N=C2C)c(C)c1
InChIInChI=1S/C22H27N5O3S/c1-5-26(14-13-23-31(4,29)30)19-11-12-20(16(2)15-19)24-21-17(3)25-27(22(21)28)18-9-7-6-8-10-18/h6-12,15,23H,5,13-14H2,1-4H3/b24-21+
InChIKeyUOFMHFWNEYTYJW-DARPEHSRSA-N
XLogP2.87
TPSA94.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide (CID 27274822) is N-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide is CCN(CCNS(C)(=O)=O)c1ccc(/N=C2/C(=O)N(c3ccccc3)N=C2C)c(C)c1.
What is the InChIKey of N-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide?
The InChIKey is UOFMHFWNEYTYJW-DARPEHSRSA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-5-26(14-13-23-31(4,29)30)19-11-12-20(16(2)15-19)24-21-17(3)25-27(22(21)28)18-9-7-6-8-10-18/h6-12,15,23H,5,13-14H2,1-4H3/b24-21+.
What are the key properties of N-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide?
N-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide has a molecular weight of 441.56 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[N-ethyl-3-methyl-4-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]anilino]ethyl]methanesulfonamide is sourced from PubChem (CID 27274822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).