N-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide

C20H20N4O8S — CID 101395560

IUPACN-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide
SMILESCO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C20H20N4O8S/c1-32-19(22-11-10-18(26)21-20(22)27)12-23(17-5-3-2-4-14(17)13-25)33(30,31)16-8-6-15(7-9-16)24(28)29/h2-11,19,25H,12-13H2,1H3,(H,21,26,27)/t19-/m1/s1
InChIKeyCYLCTVXKZWJDOM-LJQANCHMSA-N
MW476.47 g/mol
LogP0.98
Rot. Bonds9

About N-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide

N-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide (PubChem CID 101395560) has the molecular formula C20H20N4O8S and a molecular weight of 476.47 g/mol. Its IUPAC name is N-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide
PubChem CID101395560
Molecular FormulaC20H20N4O8S
Molecular Weight476.47 g/mol
Exact Mass476.10
IUPAC NameN-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide
SMILESCO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1ccc(=O)[nH]c1=O
InChIInChI=1S/C20H20N4O8S/c1-32-19(22-11-10-18(26)21-20(22)27)12-23(17-5-3-2-4-14(17)13-25)33(30,31)16-8-6-15(7-9-16)24(28)29/h2-11,19,25H,12-13H2,1H3,(H,21,26,27)/t19-/m1/s1
InChIKeyCYLCTVXKZWJDOM-LJQANCHMSA-N
XLogP0.98
TPSA164.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.47
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dioxopyrimidin-1-yl)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]acetamide
CID 155558795
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
N-[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 1125517
N-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022402
N-[(2S)-3-(dipropylamino)-2-hydroxypropyl]-4-nitro-N-phenylbenzenesulfonamide
CID 2287761
ethyl 2-(N-(4-nitrophenyl)sulfonylanilino)acetate
CID 100524720
methyl 2-[(2-ethoxy-2-oxoethyl)-(4-nitrophenyl)sulfonylamino]-3-hydroxypropanoate
CID 21103279
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 41066343
methyl 2-[naphthalen-1-yl-(3-nitrophenyl)sulfonylamino]acetate
CID 50894140
2-[N-(benzenesulfonyl)-4-nitroanilino]-N-[(2R)-butan-2-yl]acetamide
CID 7439020
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide (CID 101395560) is N-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide is CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1ccc(=O)[nH]c1=O.
What is the InChIKey of N-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is CYLCTVXKZWJDOM-LJQANCHMSA-N. The full InChI is InChI=1S/C20H20N4O8S/c1-32-19(22-11-10-18(26)21-20(22)27)12-23(17-5-3-2-4-14(17)13-25)33(30,31)16-8-6-15(7-9-16)24(28)29/h2-11,19,25H,12-13H2,1H3,(H,21,26,27)/t19-/m1/s1.
What are the key properties of N-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide?
N-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 476.47 g/mol, XLogP of 0.98, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(2,4-dioxopyrimidin-1-yl)-2-methoxyethyl]-N-[2-(hydroxymethyl)phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 101395560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).