N,N-diethyl-3-nitro-4-(2-oxo-4-propylchromen-7-yl)oxybenzenesulfonamide

C22H24N2O7S — CID 26451644

IUPACN,N-diethyl-3-nitro-4-(2-oxo-4-propylchromen-7-yl)oxybenzenesulfonamide
SMILESCCCc1cc(=O)oc2cc(Oc3ccc(S(=O)(=O)N(CC)CC)cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C22H24N2O7S/c1-4-7-15-12-22(25)31-21-13-16(8-10-18(15)21)30-20-11-9-17(14-19(20)24(26)27)32(28,29)23(5-2)6-3/h8-14H,4-7H2,1-3H3
InChIKeyNREDXCUYPPVSOJ-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.48
Rot. Bonds9

About N,N-diethyl-3-nitro-4-(2-oxo-4-propylchromen-7-yl)oxybenzenesulfonamide

N,N-diethyl-3-nitro-4-(2-oxo-4-propylchromen-7-yl)oxybenzenesulfonamide (PubChem CID 26451644) has the molecular formula C22H24N2O7S and a molecular weight of 460.51 g/mol. Its IUPAC name is N,N-diethyl-3-nitro-4-(2-oxo-4-propylchromen-7-yl)oxybenzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-nitro-4-(2-oxo-4-propylchromen-7-yl)oxybenzenesulfonamide
PubChem CID26451644
Molecular FormulaC22H24N2O7S
Molecular Weight460.51 g/mol
Exact Mass460.13
IUPAC NameN,N-diethyl-3-nitro-4-(2-oxo-4-propylchromen-7-yl)oxybenzenesulfonamide
SMILESCCCc1cc(=O)oc2cc(Oc3ccc(S(=O)(=O)N(CC)CC)cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C22H24N2O7S/c1-4-7-15-12-22(25)31-21-13-16(8-10-18(15)21)30-20-11-9-17(14-19(20)24(26)27)32(28,29)23(5-2)6-3/h8-14H,4-7H2,1-3H3
InChIKeyNREDXCUYPPVSOJ-UHFFFAOYSA-N
XLogP4.48
TPSA119.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.48
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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Related Compounds

(3,4-Dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate
CID 10339427
N-{5-[(diethylamino)sulfonyl]-2-methoxyphenyl}-2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamide
CID 2946893
1-[4-(3,5-Dimethoxyphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 4824386
(4-Methyl-2-oxochromen-7-yl) 2-methyl-5-nitrobenzenesulfonate
CID 7938148
(3-Cyano-4-methyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate
CID 137634253
(4-Methyl-8-nitro-2-oxochromen-7-yl) 4-chloro-3-nitrobenzenesulfonate
CID 137642208
(3-Cyano-4-methyl-2-oxochromen-7-yl) 3-nitrobenzenesulfonate
CID 137642382
(4-Methyl-8-nitro-2-oxochromen-7-yl) 4-octylbenzenesulfonate
CID 137649365
(4-Methyl-8-nitro-2-oxochromen-7-yl) 4-butylbenzenesulfonate
CID 137658071
4-[3-Nitro-4-[[4-(trifluoromethoxy)phenyl]methoxy]phenyl]sulfonylmorpholine
CID 31694106
N,N-diethyl-4-(4-methyl-2-oxochromen-7-yl)oxy-3-nitrobenzenesulfonamide
CID 42992388
N,N-diethyl-4-[(3-fluoro-4-methoxyphenyl)methoxy]-3-nitrobenzenesulfonamide
CID 3951321

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-nitro-4-(2-oxo-4-propylchromen-7-yl)oxybenzenesulfonamide?
The IUPAC name of N,N-diethyl-3-nitro-4-(2-oxo-4-propylchromen-7-yl)oxybenzenesulfonamide (CID 26451644) is N,N-diethyl-3-nitro-4-(2-oxo-4-propylchromen-7-yl)oxybenzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-nitro-4-(2-oxo-4-propylchromen-7-yl)oxybenzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-nitro-4-(2-oxo-4-propylchromen-7-yl)oxybenzenesulfonamide is CCCc1cc(=O)oc2cc(Oc3ccc(S(=O)(=O)N(CC)CC)cc3[N+](=O)[O-])ccc12.
What is the InChIKey of N,N-diethyl-3-nitro-4-(2-oxo-4-propylchromen-7-yl)oxybenzenesulfonamide?
The InChIKey is NREDXCUYPPVSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O7S/c1-4-7-15-12-22(25)31-21-13-16(8-10-18(15)21)30-20-11-9-17(14-19(20)24(26)27)32(28,29)23(5-2)6-3/h8-14H,4-7H2,1-3H3.
What are the key properties of N,N-diethyl-3-nitro-4-(2-oxo-4-propylchromen-7-yl)oxybenzenesulfonamide?
N,N-diethyl-3-nitro-4-(2-oxo-4-propylchromen-7-yl)oxybenzenesulfonamide has a molecular weight of 460.51 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-nitro-4-(2-oxo-4-propylchromen-7-yl)oxybenzenesulfonamide is sourced from PubChem (CID 26451644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).