5-azido-5-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methylcyclohexa-1,3-diene-1-carboxamide

C20H26FN5O4S — CID 142776362

IUPAC5-azido-5-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methylcyclohexa-1,3-diene-1-carboxamide
SMILESCOc1c(NS(C)(=O)=O)cc(C(C)(C)C)cc1C1(N=[N+]=[N-])CC(C(N)=O)=CC(F)=C1C
InChIInChI=1S/C20H26FN5O4S/c1-11-15(21)7-12(18(22)27)10-20(11,25-26-23)14-8-13(19(2,3)4)9-16(17(14)30-5)24-31(6,28)29/h7-9,24H,10H2,1-6H3,(H2,22,27)
InChIKeyUAFLKZWPSODWCF-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.93
Rot. Bonds6

About 5-azido-5-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methylcyclohexa-1,3-diene-1-carboxamide

5-azido-5-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methylcyclohexa-1,3-diene-1-carboxamide (PubChem CID 142776362) has the molecular formula C20H26FN5O4S and a molecular weight of 451.52 g/mol. Its IUPAC name is 5-azido-5-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methylcyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-azido-5-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methylcyclohexa-1,3-diene-1-carboxamide
PubChem CID142776362
Molecular FormulaC20H26FN5O4S
Molecular Weight451.52 g/mol
Exact Mass451.17
IUPAC Name5-azido-5-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methylcyclohexa-1,3-diene-1-carboxamide
SMILESCOc1c(NS(C)(=O)=O)cc(C(C)(C)C)cc1C1(N=[N+]=[N-])CC(C(N)=O)=CC(F)=C1C
InChIInChI=1S/C20H26FN5O4S/c1-11-15(21)7-12(18(22)27)10-20(11,25-26-23)14-8-13(19(2,3)4)9-16(17(14)30-5)24-31(6,28)29/h7-9,24H,10H2,1-6H3,(H2,22,27)
InChIKeyUAFLKZWPSODWCF-UHFFFAOYSA-N
XLogP3.93
TPSA147.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-azido-5-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methylcyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5-azido-5-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methylcyclohexa-1,3-diene-1-carboxamide (CID 142776362) is 5-azido-5-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methylcyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-azido-5-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methylcyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5-azido-5-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methylcyclohexa-1,3-diene-1-carboxamide is COc1c(NS(C)(=O)=O)cc(C(C)(C)C)cc1C1(N=[N+]=[N-])CC(C(N)=O)=CC(F)=C1C.
What is the InChIKey of 5-azido-5-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methylcyclohexa-1,3-diene-1-carboxamide?
The InChIKey is UAFLKZWPSODWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN5O4S/c1-11-15(21)7-12(18(22)27)10-20(11,25-26-23)14-8-13(19(2,3)4)9-16(17(14)30-5)24-31(6,28)29/h7-9,24H,10H2,1-6H3,(H2,22,27).
What are the key properties of 5-azido-5-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methylcyclohexa-1,3-diene-1-carboxamide?
5-azido-5-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methylcyclohexa-1,3-diene-1-carboxamide has a molecular weight of 451.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-5-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methylcyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 142776362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).