N,N-diethyl-4-[(7-methyl-2-oxochromen-4-yl)methoxy]-3-nitrobenzenesulfonamide

C21H22N2O7S — CID 4579271

IUPACN,N-diethyl-4-[(7-methyl-2-oxochromen-4-yl)methoxy]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCc2cc(=O)oc3cc(C)ccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O7S/c1-4-22(5-2)31(27,28)16-7-9-19(18(12-16)23(25)26)29-13-15-11-21(24)30-20-10-14(3)6-8-17(15)20/h6-12H,4-5,13H2,1-3H3
InChIKeyYFTVQEQWLKSRMD-UHFFFAOYSA-N
MW446.48 g/mol
LogP3.62
Rot. Bonds8

About N,N-diethyl-4-[(7-methyl-2-oxochromen-4-yl)methoxy]-3-nitrobenzenesulfonamide

N,N-diethyl-4-[(7-methyl-2-oxochromen-4-yl)methoxy]-3-nitrobenzenesulfonamide (PubChem CID 4579271) has the molecular formula C21H22N2O7S and a molecular weight of 446.48 g/mol. Its IUPAC name is N,N-diethyl-4-[(7-methyl-2-oxochromen-4-yl)methoxy]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-[(7-methyl-2-oxochromen-4-yl)methoxy]-3-nitrobenzenesulfonamide
PubChem CID4579271
Molecular FormulaC21H22N2O7S
Molecular Weight446.48 g/mol
Exact Mass446.11
IUPAC NameN,N-diethyl-4-[(7-methyl-2-oxochromen-4-yl)methoxy]-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(OCc2cc(=O)oc3cc(C)ccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O7S/c1-4-22(5-2)31(27,28)16-7-9-19(18(12-16)23(25)26)29-13-15-11-21(24)30-20-10-14(3)6-8-17(15)20/h6-12H,4-5,13H2,1-3H3
InChIKeyYFTVQEQWLKSRMD-UHFFFAOYSA-N
XLogP3.62
TPSA119.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.62
H-Bond Donors ≤ 50
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,N-diethyl-4-[(7-methyl-2-oxochromen-4-yl)methoxy]-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-diethyl-4-[(7-methyl-2-oxochromen-4-yl)methoxy]-3-nitrobenzenesulfonamide (CID 4579271) is N,N-diethyl-4-[(7-methyl-2-oxochromen-4-yl)methoxy]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-[(7-methyl-2-oxochromen-4-yl)methoxy]-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-[(7-methyl-2-oxochromen-4-yl)methoxy]-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(OCc2cc(=O)oc3cc(C)ccc23)c([N+](=O)[O-])c1.
What is the InChIKey of N,N-diethyl-4-[(7-methyl-2-oxochromen-4-yl)methoxy]-3-nitrobenzenesulfonamide?
The InChIKey is YFTVQEQWLKSRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O7S/c1-4-22(5-2)31(27,28)16-7-9-19(18(12-16)23(25)26)29-13-15-11-21(24)30-20-10-14(3)6-8-17(15)20/h6-12H,4-5,13H2,1-3H3.
What are the key properties of N,N-diethyl-4-[(7-methyl-2-oxochromen-4-yl)methoxy]-3-nitrobenzenesulfonamide?
N,N-diethyl-4-[(7-methyl-2-oxochromen-4-yl)methoxy]-3-nitrobenzenesulfonamide has a molecular weight of 446.48 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[(7-methyl-2-oxochromen-4-yl)methoxy]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4579271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).