N-[4-(methylamino)-2-oxochromen-3-yl]-4-nitrobenzenesulfonamide

C16H13N3O6S — CID 46248963

IUPACN-[4-(methylamino)-2-oxochromen-3-yl]-4-nitrobenzenesulfonamide
SMILESCNc1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)oc2ccccc12
InChIInChI=1S/C16H13N3O6S/c1-17-14-12-4-2-3-5-13(12)25-16(20)15(14)18-26(23,24)11-8-6-10(7-9-11)19(21)22/h2-9,17-18H,1H3
InChIKeySLFGBJHMAQQWKG-UHFFFAOYSA-N
MW375.36 g/mol
LogP2.54
Rot. Bonds5

About N-[4-(methylamino)-2-oxochromen-3-yl]-4-nitrobenzenesulfonamide

N-[4-(methylamino)-2-oxochromen-3-yl]-4-nitrobenzenesulfonamide (PubChem CID 46248963) has the molecular formula C16H13N3O6S and a molecular weight of 375.36 g/mol. Its IUPAC name is N-[4-(methylamino)-2-oxochromen-3-yl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(methylamino)-2-oxochromen-3-yl]-4-nitrobenzenesulfonamide
PubChem CID46248963
Molecular FormulaC16H13N3O6S
Molecular Weight375.36 g/mol
Exact Mass375.05
IUPAC NameN-[4-(methylamino)-2-oxochromen-3-yl]-4-nitrobenzenesulfonamide
SMILESCNc1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)oc2ccccc12
InChIInChI=1S/C16H13N3O6S/c1-17-14-12-4-2-3-5-13(12)25-16(20)15(14)18-26(23,24)11-8-6-10(7-9-11)19(21)22/h2-9,17-18H,1H3
InChIKeySLFGBJHMAQQWKG-UHFFFAOYSA-N
XLogP2.54
TPSA131.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(methylamino)-2-oxochromen-3-yl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(methylamino)-2-oxochromen-3-yl]-4-nitrobenzenesulfonamide (CID 46248963) is N-[4-(methylamino)-2-oxochromen-3-yl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(methylamino)-2-oxochromen-3-yl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(methylamino)-2-oxochromen-3-yl]-4-nitrobenzenesulfonamide is CNc1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)oc2ccccc12.
What is the InChIKey of N-[4-(methylamino)-2-oxochromen-3-yl]-4-nitrobenzenesulfonamide?
The InChIKey is SLFGBJHMAQQWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O6S/c1-17-14-12-4-2-3-5-13(12)25-16(20)15(14)18-26(23,24)11-8-6-10(7-9-11)19(21)22/h2-9,17-18H,1H3.
What are the key properties of N-[4-(methylamino)-2-oxochromen-3-yl]-4-nitrobenzenesulfonamide?
N-[4-(methylamino)-2-oxochromen-3-yl]-4-nitrobenzenesulfonamide has a molecular weight of 375.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methylamino)-2-oxochromen-3-yl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 46248963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).