2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrobenzenesulfonamide;O-[4-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-2-nitrophenyl]sulfanyloxyhydroxylamine

C28H30Br2Cl2N10O10S2 — CID 158177802

IUPAC2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrobenzenesulfonamide;O-[4-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-2-nitrophenyl]sulfanyloxyhydroxylamine
SMILESNOOSc1ccc(OCCCCNc2nc(Cl)ncc2Br)cc1[N+](=O)[O-].NS(=O)(=O)c1ccc([N+](=O)[O-])cc1OCCCCNc1nc(Cl)ncc1Br
InChIInChI=1S/2C14H15BrClN5O5S/c15-10-8-19-14(16)20-13(10)18-5-1-2-6-24-9-3-4-12(27-26-25-17)11(7-9)21(22)23;15-10-8-19-14(16)20-13(10)18-5-1-2-6-26-11-7-9(21(22)23)3-4-12(11)27(17,24)25/h3-4,7-8H,1-2,5-6,17H2,(H,18,19,20);3-4,7-8H,1-2,5-6H2,(H2,17,24,25)(H,18,19,20)
InChIKeyFYFBOELPPOXRJO-UHFFFAOYSA-N
MW961.46 g/mol
LogP6.62
Rot. Bonds20

About 2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrobenzenesulfonamide;O-[4-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-2-nitrophenyl]sulfanyloxyhydroxylamine

2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrobenzenesulfonamide;O-[4-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-2-nitrophenyl]sulfanyloxyhydroxylamine (PubChem CID 158177802) has the molecular formula C28H30Br2Cl2N10O10S2 and a molecular weight of 961.46 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrobenzenesulfonamide;O-[4-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-2-nitrophenyl]sulfanyloxyhydroxylamine.

Molecular Properties

Compound Name2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrobenzenesulfonamide;O-[4-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-2-nitrophenyl]sulfanyloxyhydroxylamine
PubChem CID158177802
Molecular FormulaC28H30Br2Cl2N10O10S2
Molecular Weight961.46 g/mol
Exact Mass957.93
IUPAC Name2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrobenzenesulfonamide;O-[4-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-2-nitrophenyl]sulfanyloxyhydroxylamine
SMILESNOOSc1ccc(OCCCCNc2nc(Cl)ncc2Br)cc1[N+](=O)[O-].NS(=O)(=O)c1ccc([N+](=O)[O-])cc1OCCCCNc1nc(Cl)ncc1Br
InChIInChI=1S/2C14H15BrClN5O5S/c15-10-8-19-14(16)20-13(10)18-5-1-2-6-24-9-3-4-12(27-26-25-17)11(7-9)21(22)23;15-10-8-19-14(16)20-13(10)18-5-1-2-6-26-11-7-9(21(22)23)3-4-12(11)27(17,24)25/h3-4,7-8H,1-2,5-6,17H2,(H,18,19,20);3-4,7-8H,1-2,5-6H2,(H2,17,24,25)(H,18,19,20)
InChIKeyFYFBOELPPOXRJO-UHFFFAOYSA-N
XLogP6.62
TPSA285.00 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.46
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrobenzenesulfonamide;O-[4-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-2-nitrophenyl]sulfanyloxyhydroxylamine?
The IUPAC name of 2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrobenzenesulfonamide;O-[4-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-2-nitrophenyl]sulfanyloxyhydroxylamine (CID 158177802) is 2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrobenzenesulfonamide;O-[4-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-2-nitrophenyl]sulfanyloxyhydroxylamine.
What is the SMILES notation for 2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrobenzenesulfonamide;O-[4-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-2-nitrophenyl]sulfanyloxyhydroxylamine?
The canonical SMILES for 2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrobenzenesulfonamide;O-[4-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-2-nitrophenyl]sulfanyloxyhydroxylamine is NOOSc1ccc(OCCCCNc2nc(Cl)ncc2Br)cc1[N+](=O)[O-].NS(=O)(=O)c1ccc([N+](=O)[O-])cc1OCCCCNc1nc(Cl)ncc1Br.
What is the InChIKey of 2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrobenzenesulfonamide;O-[4-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-2-nitrophenyl]sulfanyloxyhydroxylamine?
The InChIKey is FYFBOELPPOXRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H15BrClN5O5S/c15-10-8-19-14(16)20-13(10)18-5-1-2-6-24-9-3-4-12(27-26-25-17)11(7-9)21(22)23;15-10-8-19-14(16)20-13(10)18-5-1-2-6-26-11-7-9(21(22)23)3-4-12(11)27(17,24)25/h3-4,7-8H,1-2,5-6,17H2,(H,18,19,20);3-4,7-8H,1-2,5-6H2,(H2,17,24,25)(H,18,19,20).
What are the key properties of 2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrobenzenesulfonamide;O-[4-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-2-nitrophenyl]sulfanyloxyhydroxylamine?
2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrobenzenesulfonamide;O-[4-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-2-nitrophenyl]sulfanyloxyhydroxylamine has a molecular weight of 961.46 g/mol, XLogP of 6.62, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-4-nitrobenzenesulfonamide;O-[4-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butoxy]-2-nitrophenyl]sulfanyloxyhydroxylamine is sourced from PubChem (CID 158177802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).