2-methoxy-N-[7-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide

C22H22N4O4S — CID 177376968

IUPAC2-methoxy-N-[7-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1cc2c(c(-c3cnn(C)c3)c1)NC(=O)C2=C(C)C
InChIInChI=1S/C22H22N4O4S/c1-13(2)20-17-10-15(25-31(28,29)19-8-6-5-7-18(19)30-4)9-16(21(17)24-22(20)27)14-11-23-26(3)12-14/h5-12,25H,1-4H3,(H,24,27)
InChIKeyKOPLFCMZXKXCSS-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.64
Rot. Bonds5

About 2-methoxy-N-[7-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide

2-methoxy-N-[7-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide (PubChem CID 177376968) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-methoxy-N-[7-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[7-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide
PubChem CID177376968
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name2-methoxy-N-[7-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide
SMILESCOc1ccccc1S(=O)(=O)Nc1cc2c(c(-c3cnn(C)c3)c1)NC(=O)C2=C(C)C
InChIInChI=1S/C22H22N4O4S/c1-13(2)20-17-10-15(25-31(28,29)19-8-6-5-7-18(19)30-4)9-16(21(17)24-22(20)27)14-11-23-26(3)12-14/h5-12,25H,1-4H3,(H,24,27)
InChIKeyKOPLFCMZXKXCSS-UHFFFAOYSA-N
XLogP3.64
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[7-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide?
The IUPAC name of 2-methoxy-N-[7-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide (CID 177376968) is 2-methoxy-N-[7-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[7-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[7-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide is COc1ccccc1S(=O)(=O)Nc1cc2c(c(-c3cnn(C)c3)c1)NC(=O)C2=C(C)C.
What is the InChIKey of 2-methoxy-N-[7-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide?
The InChIKey is KOPLFCMZXKXCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-13(2)20-17-10-15(25-31(28,29)19-8-6-5-7-18(19)30-4)9-16(21(17)24-22(20)27)14-11-23-26(3)12-14/h5-12,25H,1-4H3,(H,24,27).
What are the key properties of 2-methoxy-N-[7-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide?
2-methoxy-N-[7-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide has a molecular weight of 438.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[7-(1-methylpyrazol-4-yl)-2-oxo-3-propan-2-ylidene-1H-indol-5-yl]benzenesulfonamide is sourced from PubChem (CID 177376968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).