(4-nitrophenyl) 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]benzenesulfonate

C23H25N5O8S — CID 45118834

IUPAC(4-nitrophenyl) 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]benzenesulfonate
SMILESCCCn1c(N)c(NC(=O)c2ccc(S(=O)(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c(=O)n(CCC)c1=O
InChIInChI=1S/C23H25N5O8S/c1-3-13-26-20(24)19(22(30)27(14-4-2)23(26)31)25-21(29)15-5-11-18(12-6-15)37(34,35)36-17-9-7-16(8-10-17)28(32)33/h5-12H,3-4,13-14,24H2,1-2H3,(H,25,29)
InChIKeyGWUMMULBPBBTIB-UHFFFAOYSA-N
MW531.55 g/mol
LogP2.34
Rot. Bonds10

About (4-nitrophenyl) 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]benzenesulfonate

(4-nitrophenyl) 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]benzenesulfonate (PubChem CID 45118834) has the molecular formula C23H25N5O8S and a molecular weight of 531.55 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]benzenesulfonate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]benzenesulfonate
PubChem CID45118834
Molecular FormulaC23H25N5O8S
Molecular Weight531.55 g/mol
Exact Mass531.14
IUPAC Name(4-nitrophenyl) 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]benzenesulfonate
SMILESCCCn1c(N)c(NC(=O)c2ccc(S(=O)(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c(=O)n(CCC)c1=O
InChIInChI=1S/C23H25N5O8S/c1-3-13-26-20(24)19(22(30)27(14-4-2)23(26)31)25-21(29)15-5-11-18(12-6-15)37(34,35)36-17-9-7-16(8-10-17)28(32)33/h5-12H,3-4,13-14,24H2,1-2H3,(H,25,29)
InChIKeyGWUMMULBPBBTIB-UHFFFAOYSA-N
XLogP2.34
TPSA185.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-[4-(4-nitrophenoxy)sulfonylphenoxy]propanoate
CID 7219295
[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26412704
[4-[2-[4-(4-nitrophenyl)sulfonyloxyphenyl]butan-2-yl]phenyl] 4-nitrobenzenesulfonate
CID 3441107
[4-(aminomethyl)phenyl] 4-nitrobenzenesulfonate
CID 54228698
[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26252851
[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate
CID 4849969
N-[4-[(4-ethoxyphenyl)sulfamoyl]phenyl]-4-nitrobenzamide
CID 3950835
(4-propan-2-ylphenyl) 4-nitrobenzenesulfonate
CID 26944189
1-methyl-4-[(4-nitrobenzoyl)amino]-3-propylpyrazole-5-carboxamide
CID 11695639
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
[4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26364572
potassium 4-[(4-nitrobenzoyl)amino]benzenesulfonic acid
CID 54607027

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]benzenesulfonate?
The IUPAC name of (4-nitrophenyl) 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]benzenesulfonate (CID 45118834) is (4-nitrophenyl) 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]benzenesulfonate.
What is the SMILES notation for (4-nitrophenyl) 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]benzenesulfonate?
The canonical SMILES for (4-nitrophenyl) 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]benzenesulfonate is CCCn1c(N)c(NC(=O)c2ccc(S(=O)(=O)Oc3ccc([N+](=O)[O-])cc3)cc2)c(=O)n(CCC)c1=O.
What is the InChIKey of (4-nitrophenyl) 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]benzenesulfonate?
The InChIKey is GWUMMULBPBBTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O8S/c1-3-13-26-20(24)19(22(30)27(14-4-2)23(26)31)25-21(29)15-5-11-18(12-6-15)37(34,35)36-17-9-7-16(8-10-17)28(32)33/h5-12H,3-4,13-14,24H2,1-2H3,(H,25,29).
What are the key properties of (4-nitrophenyl) 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]benzenesulfonate?
(4-nitrophenyl) 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]benzenesulfonate has a molecular weight of 531.55 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)carbamoyl]benzenesulfonate is sourced from PubChem (CID 45118834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).