(NE)-4-methyl-N-[(4-oxochromen-3-yl)methylidene]benzenesulfonamide

C17H13NO4S — CID 139223657

IUPAC(NE)-4-methyl-N-[(4-oxochromen-3-yl)methylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C/c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C17H13NO4S/c1-12-6-8-14(9-7-12)23(20,21)18-10-13-11-22-16-5-3-2-4-15(16)17(13)19/h2-11H,1H3/b18-10+
InChIKeyQSCVOUQRZYTWBX-VCHYOVAHSA-N
MW327.36 g/mol
LogP2.91
Rot. Bonds3

About (NE)-4-methyl-N-[(4-oxochromen-3-yl)methylidene]benzenesulfonamide

(NE)-4-methyl-N-[(4-oxochromen-3-yl)methylidene]benzenesulfonamide (PubChem CID 139223657) has the molecular formula C17H13NO4S and a molecular weight of 327.36 g/mol. Its IUPAC name is (NE)-4-methyl-N-[(4-oxochromen-3-yl)methylidene]benzenesulfonamide.

Molecular Properties

Compound Name(NE)-4-methyl-N-[(4-oxochromen-3-yl)methylidene]benzenesulfonamide
PubChem CID139223657
Molecular FormulaC17H13NO4S
Molecular Weight327.36 g/mol
Exact Mass327.06
IUPAC Name(NE)-4-methyl-N-[(4-oxochromen-3-yl)methylidene]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)/N=C/c2coc3ccccc3c2=O)cc1
InChIInChI=1S/C17H13NO4S/c1-12-6-8-14(9-7-12)23(20,21)18-10-13-11-22-16-5-3-2-4-15(16)17(13)19/h2-11H,1H3/b18-10+
InChIKeyQSCVOUQRZYTWBX-VCHYOVAHSA-N
XLogP2.91
TPSA76.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NE)-4-methyl-N-[(4-oxochromen-3-yl)methylidene]benzenesulfonamide?
The IUPAC name of (NE)-4-methyl-N-[(4-oxochromen-3-yl)methylidene]benzenesulfonamide (CID 139223657) is (NE)-4-methyl-N-[(4-oxochromen-3-yl)methylidene]benzenesulfonamide.
What is the SMILES notation for (NE)-4-methyl-N-[(4-oxochromen-3-yl)methylidene]benzenesulfonamide?
The canonical SMILES for (NE)-4-methyl-N-[(4-oxochromen-3-yl)methylidene]benzenesulfonamide is Cc1ccc(S(=O)(=O)/N=C/c2coc3ccccc3c2=O)cc1.
What is the InChIKey of (NE)-4-methyl-N-[(4-oxochromen-3-yl)methylidene]benzenesulfonamide?
The InChIKey is QSCVOUQRZYTWBX-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H13NO4S/c1-12-6-8-14(9-7-12)23(20,21)18-10-13-11-22-16-5-3-2-4-15(16)17(13)19/h2-11H,1H3/b18-10+.
What are the key properties of (NE)-4-methyl-N-[(4-oxochromen-3-yl)methylidene]benzenesulfonamide?
(NE)-4-methyl-N-[(4-oxochromen-3-yl)methylidene]benzenesulfonamide has a molecular weight of 327.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-4-methyl-N-[(4-oxochromen-3-yl)methylidene]benzenesulfonamide is sourced from PubChem (CID 139223657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).