N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide

C29H30N4O5S — CID 11854237

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide
SMILESCOc1c(NC(=O)C(=O)c2ccc(Nc3ccncc3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C29H30N4O5S/c1-29(2,3)18-16-24(27(38-4)25(17-18)33-39(5,36)37)32-28(35)26(34)22-10-11-23(21-9-7-6-8-20(21)22)31-19-12-14-30-15-13-19/h6-17,33H,1-5H3,(H,30,31)(H,32,35)
InChIKeyPFXHSJRHNSRFIZ-UHFFFAOYSA-N
MW546.65 g/mol
LogP5.48
Rot. Bonds8

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide (PubChem CID 11854237) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide
PubChem CID11854237
Molecular FormulaC29H30N4O5S
Molecular Weight546.65 g/mol
Exact Mass546.19
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide
SMILESCOc1c(NC(=O)C(=O)c2ccc(Nc3ccncc3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C29H30N4O5S/c1-29(2,3)18-16-24(27(38-4)25(17-18)33-39(5,36)37)32-28(35)26(34)22-10-11-23(21-9-7-6-8-20(21)22)31-19-12-14-30-15-13-19/h6-17,33H,1-5H3,(H,30,31)(H,32,35)
InChIKeyPFXHSJRHNSRFIZ-UHFFFAOYSA-N
XLogP5.48
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide (CID 11854237) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide is COc1c(NC(=O)C(=O)c2ccc(Nc3ccncc3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide?
The InChIKey is PFXHSJRHNSRFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-29(2,3)18-16-24(27(38-4)25(17-18)33-39(5,36)37)32-28(35)26(34)22-10-11-23(21-9-7-6-8-20(21)22)31-19-12-14-30-15-13-19/h6-17,33H,1-5H3,(H,30,31)(H,32,35).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide has a molecular weight of 546.65 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-2-oxo-2-[4-(pyridin-4-ylamino)naphthalen-1-yl]acetamide is sourced from PubChem (CID 11854237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).