3-fluoro-4-methyl-N-[3-[(N-methylanilino)carbamoyl]phenyl]benzenesulfonamide

C21H20FN3O3S — CID 9305584

IUPAC3-fluoro-4-methyl-N-[3-[(N-methylanilino)carbamoyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)NN(C)c3ccccc3)c2)cc1F
InChIInChI=1S/C21H20FN3O3S/c1-15-11-12-19(14-20(15)22)29(27,28)24-17-8-6-7-16(13-17)21(26)23-25(2)18-9-4-3-5-10-18/h3-14,24H,1-2H3,(H,23,26)
InChIKeyOJWCZPPGIUTCBC-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.72
Rot. Bonds6

About 3-fluoro-4-methyl-N-[3-[(N-methylanilino)carbamoyl]phenyl]benzenesulfonamide

3-fluoro-4-methyl-N-[3-[(N-methylanilino)carbamoyl]phenyl]benzenesulfonamide (PubChem CID 9305584) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[3-[(N-methylanilino)carbamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[3-[(N-methylanilino)carbamoyl]phenyl]benzenesulfonamide
PubChem CID9305584
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name3-fluoro-4-methyl-N-[3-[(N-methylanilino)carbamoyl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)NN(C)c3ccccc3)c2)cc1F
InChIInChI=1S/C21H20FN3O3S/c1-15-11-12-19(14-20(15)22)29(27,28)24-17-8-6-7-16(13-17)21(26)23-25(2)18-9-4-3-5-10-18/h3-14,24H,1-2H3,(H,23,26)
InChIKeyOJWCZPPGIUTCBC-UHFFFAOYSA-N
XLogP3.72
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[3-[(N-methylanilino)carbamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-4-methyl-N-[3-[(N-methylanilino)carbamoyl]phenyl]benzenesulfonamide (CID 9305584) is 3-fluoro-4-methyl-N-[3-[(N-methylanilino)carbamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[3-[(N-methylanilino)carbamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[3-[(N-methylanilino)carbamoyl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NN(C)c3ccccc3)c2)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-[3-[(N-methylanilino)carbamoyl]phenyl]benzenesulfonamide?
The InChIKey is OJWCZPPGIUTCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-15-11-12-19(14-20(15)22)29(27,28)24-17-8-6-7-16(13-17)21(26)23-25(2)18-9-4-3-5-10-18/h3-14,24H,1-2H3,(H,23,26).
What are the key properties of 3-fluoro-4-methyl-N-[3-[(N-methylanilino)carbamoyl]phenyl]benzenesulfonamide?
3-fluoro-4-methyl-N-[3-[(N-methylanilino)carbamoyl]phenyl]benzenesulfonamide has a molecular weight of 413.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[3-[(N-methylanilino)carbamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 9305584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).