N-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide

C21H24N4O8S — CID 3776854

IUPACN-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(O)CN1C(=O)NC(C)(C)C1=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24N4O8S/c1-21(2)19(27)23(20(28)22-21)12-15(26)13-24(34(31,32)16-7-5-4-6-8-16)17-11-14(25(29)30)9-10-18(17)33-3/h4-11,15,26H,12-13H2,1-3H3,(H,22,28)
InChIKeySGQFOUSLAFTZRW-UHFFFAOYSA-N
MW492.51 g/mol
LogP1.49
Rot. Bonds9

About N-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide

N-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide (PubChem CID 3776854) has the molecular formula C21H24N4O8S and a molecular weight of 492.51 g/mol. Its IUPAC name is N-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
PubChem CID3776854
Molecular FormulaC21H24N4O8S
Molecular Weight492.51 g/mol
Exact Mass492.13
IUPAC NameN-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
SMILESCOc1ccc([N+](=O)[O-])cc1N(CC(O)CN1C(=O)NC(C)(C)C1=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24N4O8S/c1-21(2)19(27)23(20(28)22-21)12-15(26)13-24(34(31,32)16-7-5-4-6-8-16)17-11-14(25(29)30)9-10-18(17)33-3/h4-11,15,26H,12-13H2,1-3H3,(H,22,28)
InChIKeySGQFOUSLAFTZRW-UHFFFAOYSA-N
XLogP1.49
TPSA159.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', '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-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
The IUPAC name of N-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide (CID 3776854) is N-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
The canonical SMILES for N-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide is COc1ccc([N+](=O)[O-])cc1N(CC(O)CN1C(=O)NC(C)(C)C1=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
The InChIKey is SGQFOUSLAFTZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O8S/c1-21(2)19(27)23(20(28)22-21)12-15(26)13-24(34(31,32)16-7-5-4-6-8-16)17-11-14(25(29)30)9-10-18(17)33-3/h4-11,15,26H,12-13H2,1-3H3,(H,22,28).
What are the key properties of N-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide?
N-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide has a molecular weight of 492.51 g/mol, XLogP of 1.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-hydroxypropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 3776854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).