5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[(5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]furan-2-carboxamide

C28H33NO4S — CID 58696921

IUPAC5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[(5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]furan-2-carboxamide
SMILESCc1ccc(C(C)(C)C)cc1Sc1ccc(C(=O)N[C@@H]2COC(C)(C)OC2c2ccccc2)o1
InChIInChI=1S/C28H33NO4S/c1-18-12-13-20(27(2,3)4)16-23(18)34-24-15-14-22(32-24)26(30)29-21-17-31-28(5,6)33-25(21)19-10-8-7-9-11-19/h7-16,21,25H,17H2,1-6H3,(H,29,30)/t21-,25?/m1/s1
InChIKeyHHBDMKDNURRSMH-JGKWMGOWSA-N
MW479.64 g/mol
LogP6.66
Rot. Bonds5

About 5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[(5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]furan-2-carboxamide

5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[(5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]furan-2-carboxamide (PubChem CID 58696921) has the molecular formula C28H33NO4S and a molecular weight of 479.64 g/mol. Its IUPAC name is 5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[(5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[(5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]furan-2-carboxamide
PubChem CID58696921
Molecular FormulaC28H33NO4S
Molecular Weight479.64 g/mol
Exact Mass479.21
IUPAC Name5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[(5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]furan-2-carboxamide
SMILESCc1ccc(C(C)(C)C)cc1Sc1ccc(C(=O)N[C@@H]2COC(C)(C)OC2c2ccccc2)o1
InChIInChI=1S/C28H33NO4S/c1-18-12-13-20(27(2,3)4)16-23(18)34-24-15-14-22(32-24)26(30)29-21-17-31-28(5,6)33-25(21)19-10-8-7-9-11-19/h7-16,21,25H,17H2,1-6H3,(H,29,30)/t21-,25?/m1/s1
InChIKeyHHBDMKDNURRSMH-JGKWMGOWSA-N
XLogP6.66
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[(5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]furan-2-carboxamide?
The IUPAC name of 5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[(5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]furan-2-carboxamide (CID 58696921) is 5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[(5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]furan-2-carboxamide.
What is the SMILES notation for 5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[(5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]furan-2-carboxamide?
The canonical SMILES for 5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[(5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]furan-2-carboxamide is Cc1ccc(C(C)(C)C)cc1Sc1ccc(C(=O)N[C@@H]2COC(C)(C)OC2c2ccccc2)o1.
What is the InChIKey of 5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[(5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]furan-2-carboxamide?
The InChIKey is HHBDMKDNURRSMH-JGKWMGOWSA-N. The full InChI is InChI=1S/C28H33NO4S/c1-18-12-13-20(27(2,3)4)16-23(18)34-24-15-14-22(32-24)26(30)29-21-17-31-28(5,6)33-25(21)19-10-8-7-9-11-19/h7-16,21,25H,17H2,1-6H3,(H,29,30)/t21-,25?/m1/s1.
What are the key properties of 5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[(5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]furan-2-carboxamide?
5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[(5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]furan-2-carboxamide has a molecular weight of 479.64 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butyl-2-methylphenyl)sulfanyl-N-[(5R)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]furan-2-carboxamide is sourced from PubChem (CID 58696921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).