N-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]benzamide

C30H38N6O3S — CID 71128204

IUPACN-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cnc(-c4cnn(C(C)C)c4C)c3)c2)cc(C(C)(C)C)cc1NS(C)=O
InChIInChI=1S/C30H38N6O3S/c1-18(2)36-20(4)23(15-32-36)26-16-35(17-31-26)27-12-21(11-10-19(27)3)29(37)33-24-13-22(30(5,6)7)14-25(28(24)39-8)34-40(9)38/h10-18,34H,1-9H3,(H,33,37)
InChIKeyOWQONVSZVVGBHG-UHFFFAOYSA-N
MW562.74 g/mol
LogP6.20
Rot. Bonds8

About N-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]benzamide

N-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]benzamide (PubChem CID 71128204) has the molecular formula C30H38N6O3S and a molecular weight of 562.74 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]benzamide
PubChem CID71128204
Molecular FormulaC30H38N6O3S
Molecular Weight562.74 g/mol
Exact Mass562.27
IUPAC NameN-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(-n3cnc(-c4cnn(C(C)C)c4C)c3)c2)cc(C(C)(C)C)cc1NS(C)=O
InChIInChI=1S/C30H38N6O3S/c1-18(2)36-20(4)23(15-32-36)26-16-35(17-31-26)27-12-21(11-10-19(27)3)29(37)33-24-13-22(30(5,6)7)14-25(28(24)39-8)34-40(9)38/h10-18,34H,1-9H3,(H,33,37)
InChIKeyOWQONVSZVVGBHG-UHFFFAOYSA-N
XLogP6.20
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.74
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]benzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]benzamide (CID 71128204) is N-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]benzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]benzamide is COc1c(NC(=O)c2ccc(C)c(-n3cnc(-c4cnn(C(C)C)c4C)c3)c2)cc(C(C)(C)C)cc1NS(C)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]benzamide?
The InChIKey is OWQONVSZVVGBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O3S/c1-18(2)36-20(4)23(15-32-36)26-16-35(17-31-26)27-12-21(11-10-19(27)3)29(37)33-24-13-22(30(5,6)7)14-25(28(24)39-8)34-40(9)38/h10-18,34H,1-9H3,(H,33,37).
What are the key properties of N-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]benzamide?
N-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]benzamide has a molecular weight of 562.74 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfinamido)-2-methoxyphenyl]-4-methyl-3-[4-(5-methyl-1-propan-2-ylpyrazol-4-yl)imidazol-1-yl]benzamide is sourced from PubChem (CID 71128204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).