[1-(4-chloro-3-nitrophenyl)sulfonylindol-3-yl]methyl N-[1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

C25H20ClF2N5O10S — CID 177441351

IUPAC[1-(4-chloro-3-nitrophenyl)sulfonylindol-3-yl]methyl N-[1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESO=C(Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)C2(F)F)c(=O)n1)OCc1cn(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C25H20ClF2N5O10S/c26-16-6-5-14(9-18(16)33(38)39)44(40,41)32-10-13(15-3-1-2-4-17(15)32)12-42-24(37)30-20-7-8-31(23(36)29-20)22-25(27,28)21(35)19(11-34)43-22/h1-10,19,21-22,34-35H,11-12H2,(H,29,30,36,37)/t19-,21+,22-/m1/s1
InChIKeyMCTOWPBRXMNSLN-BAGYTPMASA-N
MW655.98 g/mol
LogP2.63
Rot. Bonds8

About [1-(4-chloro-3-nitrophenyl)sulfonylindol-3-yl]methyl N-[1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate

[1-(4-chloro-3-nitrophenyl)sulfonylindol-3-yl]methyl N-[1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 177441351) has the molecular formula C25H20ClF2N5O10S and a molecular weight of 655.98 g/mol. Its IUPAC name is [1-(4-chloro-3-nitrophenyl)sulfonylindol-3-yl]methyl N-[1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

Compound Name[1-(4-chloro-3-nitrophenyl)sulfonylindol-3-yl]methyl N-[1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
PubChem CID177441351
Molecular FormulaC25H20ClF2N5O10S
Molecular Weight655.98 g/mol
Exact Mass655.06
IUPAC Name[1-(4-chloro-3-nitrophenyl)sulfonylindol-3-yl]methyl N-[1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate
SMILESO=C(Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)C2(F)F)c(=O)n1)OCc1cn(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C25H20ClF2N5O10S/c26-16-6-5-14(9-18(16)33(38)39)44(40,41)32-10-13(15-3-1-2-4-17(15)32)12-42-24(37)30-20-7-8-31(23(36)29-20)22-25(27,28)21(35)19(11-34)43-22/h1-10,19,21-22,34-35H,11-12H2,(H,29,30,36,37)/t19-,21+,22-/m1/s1
InChIKeyMCTOWPBRXMNSLN-BAGYTPMASA-N
XLogP2.63
TPSA205.12 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.98
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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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Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-3-nitrophenyl)sulfonylindol-3-yl]methyl N-[1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The IUPAC name of [1-(4-chloro-3-nitrophenyl)sulfonylindol-3-yl]methyl N-[1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate (CID 177441351) is [1-(4-chloro-3-nitrophenyl)sulfonylindol-3-yl]methyl N-[1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate.
What is the SMILES notation for [1-(4-chloro-3-nitrophenyl)sulfonylindol-3-yl]methyl N-[1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The canonical SMILES for [1-(4-chloro-3-nitrophenyl)sulfonylindol-3-yl]methyl N-[1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is O=C(Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)C2(F)F)c(=O)n1)OCc1cn(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc12.
What is the InChIKey of [1-(4-chloro-3-nitrophenyl)sulfonylindol-3-yl]methyl N-[1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
The InChIKey is MCTOWPBRXMNSLN-BAGYTPMASA-N. The full InChI is InChI=1S/C25H20ClF2N5O10S/c26-16-6-5-14(9-18(16)33(38)39)44(40,41)32-10-13(15-3-1-2-4-17(15)32)12-42-24(37)30-20-7-8-31(23(36)29-20)22-25(27,28)21(35)19(11-34)43-22/h1-10,19,21-22,34-35H,11-12H2,(H,29,30,36,37)/t19-,21+,22-/m1/s1.
What are the key properties of [1-(4-chloro-3-nitrophenyl)sulfonylindol-3-yl]methyl N-[1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate?
[1-(4-chloro-3-nitrophenyl)sulfonylindol-3-yl]methyl N-[1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 655.98 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-3-nitrophenyl)sulfonylindol-3-yl]methyl N-[1-[(2R,4S,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 177441351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).