tert-butyl N-[[3-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]butyl-(2-nitrophenyl)sulfonylamino]-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

C33H33ClF2N6O10S2 — CID 129023305

IUPACtert-butyl N-[[3-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]butyl-(2-nitrophenyl)sulfonylamino]-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)Cc1cc(N(CCCCOc2cc(F)ccc2-c2nc(Cl)ncc2F)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C33H33ClF2N6O10S2/c1-33(2,3)52-32(43)39-53(4,48)20-21-15-23(18-24(16-21)41(44)45)40(54(49,50)29-10-6-5-9-27(29)42(46)47)13-7-8-14-51-28-17-22(35)11-12-25(28)30-26(36)19-37-31(34)38-30/h5-6,9-12,15-19H,7-8,13-14,20H2,1-4H3
InChIKeyHIWHJMBAKIAPTF-UHFFFAOYSA-N
MW811.24 g/mol
LogP7.48
Rot. Bonds14

About tert-butyl N-[[3-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]butyl-(2-nitrophenyl)sulfonylamino]-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[3-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]butyl-(2-nitrophenyl)sulfonylamino]-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 129023305) has the molecular formula C33H33ClF2N6O10S2 and a molecular weight of 811.24 g/mol. Its IUPAC name is tert-butyl N-[[3-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]butyl-(2-nitrophenyl)sulfonylamino]-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]butyl-(2-nitrophenyl)sulfonylamino]-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID129023305
Molecular FormulaC33H33ClF2N6O10S2
Molecular Weight811.24 g/mol
Exact Mass810.14
IUPAC Nametert-butyl N-[[3-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]butyl-(2-nitrophenyl)sulfonylamino]-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=S(C)(=O)Cc1cc(N(CCCCOc2cc(F)ccc2-c2nc(Cl)ncc2F)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C33H33ClF2N6O10S2/c1-33(2,3)52-32(43)39-53(4,48)20-21-15-23(18-24(16-21)41(44)45)40(54(49,50)29-10-6-5-9-27(29)42(46)47)13-7-8-14-51-28-17-22(35)11-12-25(28)30-26(36)19-37-31(34)38-30/h5-6,9-12,15-19H,7-8,13-14,20H2,1-4H3
InChIKeyHIWHJMBAKIAPTF-UHFFFAOYSA-N
XLogP7.48
TPSA214.40 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.24
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

tert-butyl N-[[3-amino-5-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluoroanilino]butoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 129023717
N-[[3-amino-5-[3-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]propoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]-2,2,2-trifluoroacetamide
CID 126501472
tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140918521
tert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 142438628
tert-butyl N-[[2-[4-[5-(2-amino-5-fluoro-4-pyridinyl)-2-fluorophenoxy]butoxy]-6-chloro-4-pyridinyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 142438638
tert-butyl N-[[3-amino-5-[5-[5-(2-chloro-5-fluoropyrimidin-4-yl)-2-fluoroanilino]pentoxy]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 155263691
tert-butyl N-[3-[3-[3-[3-chloropropyl-(2-nitrophenyl)sulfonylamino]phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]oxypropyl]carbamate
CID 90448137
2-methoxyethyl N-[[3-fluoro-5-[[5-fluoro-4-(4-fluoro-2-methoxyphenyl)pyrimidin-2-yl]amino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 71515941
2-nitro-N-phenyl-N-(3-trimethoxysilylpropyl)benzenesulfonamide
CID 90145322
methyl 2-(3-chloro-4-fluoro-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50893192
4-(5-chloro-2-methoxy-N-(2-nitrophenyl)sulfonylanilino)butanoic acid
CID 50895272
tert-butyl N-[[3-amino-5-[4-(1,3-dioxoisoindol-2-yl)butyl-methylamino]phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 129023350

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]butyl-(2-nitrophenyl)sulfonylamino]-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[[3-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]butyl-(2-nitrophenyl)sulfonylamino]-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (CID 129023305) is tert-butyl N-[[3-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]butyl-(2-nitrophenyl)sulfonylamino]-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]butyl-(2-nitrophenyl)sulfonylamino]-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[[3-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]butyl-(2-nitrophenyl)sulfonylamino]-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=S(C)(=O)Cc1cc(N(CCCCOc2cc(F)ccc2-c2nc(Cl)ncc2F)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[[3-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]butyl-(2-nitrophenyl)sulfonylamino]-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is HIWHJMBAKIAPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF2N6O10S2/c1-33(2,3)52-32(43)39-53(4,48)20-21-15-23(18-24(16-21)41(44)45)40(54(49,50)29-10-6-5-9-27(29)42(46)47)13-7-8-14-51-28-17-22(35)11-12-25(28)30-26(36)19-37-31(34)38-30/h5-6,9-12,15-19H,7-8,13-14,20H2,1-4H3.
What are the key properties of tert-butyl N-[[3-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]butyl-(2-nitrophenyl)sulfonylamino]-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[[3-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]butyl-(2-nitrophenyl)sulfonylamino]-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 811.24 g/mol, XLogP of 7.48, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]butyl-(2-nitrophenyl)sulfonylamino]-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 129023305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).