5-(4-bromophenyl)sulfonyl-N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]furan-2-carboxamide

C27H19BrF3N3O5S2 — CID 155942852

IUPAC5-(4-bromophenyl)sulfonyl-N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]furan-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCNC(=O)c3ccc(S(=O)(=O)c4ccc(Br)cc4)o3)n2)cc1
InChIInChI=1S/C27H19BrF3N3O5S2/c1-38-18-6-2-16(3-7-18)22-14-21(27(29,30)31)20(15-32)26(34-22)40-13-12-33-25(35)23-10-11-24(39-23)41(36,37)19-8-4-17(28)5-9-19/h2-11,14H,12-13H2,1H3,(H,33,35)
InChIKeyYTRRWAVIRGLPBH-UHFFFAOYSA-N
MW666.50 g/mol
LogP6.36
Rot. Bonds9

About 5-(4-bromophenyl)sulfonyl-N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]furan-2-carboxamide

5-(4-bromophenyl)sulfonyl-N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]furan-2-carboxamide (PubChem CID 155942852) has the molecular formula C27H19BrF3N3O5S2 and a molecular weight of 666.50 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfonyl-N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]furan-2-carboxamide
PubChem CID155942852
Molecular FormulaC27H19BrF3N3O5S2
Molecular Weight666.50 g/mol
Exact Mass664.99
IUPAC Name5-(4-bromophenyl)sulfonyl-N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]furan-2-carboxamide
SMILESCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCNC(=O)c3ccc(S(=O)(=O)c4ccc(Br)cc4)o3)n2)cc1
InChIInChI=1S/C27H19BrF3N3O5S2/c1-38-18-6-2-16(3-7-18)22-14-21(27(29,30)31)20(15-32)26(34-22)40-13-12-33-25(35)23-10-11-24(39-23)41(36,37)19-8-4-17(28)5-9-19/h2-11,14H,12-13H2,1H3,(H,33,35)
InChIKeyYTRRWAVIRGLPBH-UHFFFAOYSA-N
XLogP6.36
TPSA122.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.50
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)sulfonyl-N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]furan-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)sulfonyl-N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]furan-2-carboxamide (CID 155942852) is 5-(4-bromophenyl)sulfonyl-N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)sulfonyl-N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]furan-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)sulfonyl-N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]furan-2-carboxamide is COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCNC(=O)c3ccc(S(=O)(=O)c4ccc(Br)cc4)o3)n2)cc1.
What is the InChIKey of 5-(4-bromophenyl)sulfonyl-N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]furan-2-carboxamide?
The InChIKey is YTRRWAVIRGLPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrF3N3O5S2/c1-38-18-6-2-16(3-7-18)22-14-21(27(29,30)31)20(15-32)26(34-22)40-13-12-33-25(35)23-10-11-24(39-23)41(36,37)19-8-4-17(28)5-9-19/h2-11,14H,12-13H2,1H3,(H,33,35).
What are the key properties of 5-(4-bromophenyl)sulfonyl-N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]furan-2-carboxamide?
5-(4-bromophenyl)sulfonyl-N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]furan-2-carboxamide has a molecular weight of 666.50 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)sulfonyl-N-[2-[[3-cyano-6-(4-methoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]furan-2-carboxamide is sourced from PubChem (CID 155942852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).