N-(3-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

C19H21N3O4S — CID 129274491

IUPACN-(3-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCCCCc1cccc(N(C)S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1
InChIInChI=1S/C19H21N3O4S/c1-3-4-6-13-7-5-8-14(11-13)22(2)27(25,26)15-9-10-16-17(12-15)21-19(24)18(23)20-16/h5,7-12H,3-4,6H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyBNSNDRZCWYKODE-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.38
Rot. Bonds6

About N-(3-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide

N-(3-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (PubChem CID 129274491) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is N-(3-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.

Molecular Properties

Compound NameN-(3-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
PubChem CID129274491
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC NameN-(3-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide
SMILESCCCCc1cccc(N(C)S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1
InChIInChI=1S/C19H21N3O4S/c1-3-4-6-13-7-5-8-14(11-13)22(2)27(25,26)15-9-10-16-17(12-15)21-19(24)18(23)20-16/h5,7-12H,3-4,6H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyBNSNDRZCWYKODE-UHFFFAOYSA-N
XLogP2.38
TPSA103.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The IUPAC name of N-(3-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide (CID 129274491) is N-(3-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide.
What is the SMILES notation for N-(3-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The canonical SMILES for N-(3-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is CCCCc1cccc(N(C)S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1.
What is the InChIKey of N-(3-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
The InChIKey is BNSNDRZCWYKODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-3-4-6-13-7-5-8-14(11-13)22(2)27(25,26)15-9-10-16-17(12-15)21-19(24)18(23)20-16/h5,7-12H,3-4,6H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of N-(3-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide?
N-(3-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide has a molecular weight of 387.46 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butylphenyl)-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-sulfonamide is sourced from PubChem (CID 129274491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).