N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide

C30H35N3O7S — CID 175833618

IUPACN-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide
SMILESCC(CCn1ccc(-c2ccc(C(=O)NCc3ccccc3)cc2)cc1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C30H35N3O7S/c1-30(41(2,37)38,29(36)32-40-27-10-6-7-19-39-27)16-18-33-17-15-25(20-26(33)34)23-11-13-24(14-12-23)28(35)31-21-22-8-4-3-5-9-22/h3-5,8-9,11-15,17,20,27H,6-7,10,16,18-19,21H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyCBNHSSJGVFELLN-UHFFFAOYSA-N
MW581.69 g/mol
LogP3.21
Rot. Bonds11

About N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide

N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide (PubChem CID 175833618) has the molecular formula C30H35N3O7S and a molecular weight of 581.69 g/mol. Its IUPAC name is N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide
PubChem CID175833618
Molecular FormulaC30H35N3O7S
Molecular Weight581.69 g/mol
Exact Mass581.22
IUPAC NameN-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide
SMILESCC(CCn1ccc(-c2ccc(C(=O)NCc3ccccc3)cc2)cc1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O
InChIInChI=1S/C30H35N3O7S/c1-30(41(2,37)38,29(36)32-40-27-10-6-7-19-39-27)16-18-33-17-15-25(20-26(33)34)23-11-13-24(14-12-23)28(35)31-21-22-8-4-3-5-9-22/h3-5,8-9,11-15,17,20,27H,6-7,10,16,18-19,21H2,1-2H3,(H,31,35)(H,32,36)
InChIKeyCBNHSSJGVFELLN-UHFFFAOYSA-N
XLogP3.21
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.69
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide with MolForge

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Related Compounds

(2R)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)-4-[2-oxo-4-(2-phenylethyl)-1-pyridinyl]butanamide
CID 86671911
(2R)-4-[4-(2,3-difluoro-4-methoxyphenyl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86671946
(2R)-4-[4-[2-fluoro-3-methyl-4-(oxan-2-yloxy)phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86671926
2-methyl-2-methylsulfonyl-4-[4-[4-[1-[(4-nitrophenyl)methyl]triazol-4-yl]phenyl]-2-oxo-1-pyridinyl]-N-(oxan-2-yloxy)butanamide
CID 175833599
2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86668756
4-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 123202291
(2R)-2-methyl-N-[(2R)-2-methyl-2-methylsulfonyl-4-(2-oxo-4-phenyl-1-pyridinyl)butyl]-2-methylsulfonyl-N-(oxan-2-yloxy)-4-(2-oxo-4-phenyl-1-pyridinyl)butanamide
CID 87327740
(2R)-4-[6-(1,3-dihydro-2-benzofuran-5-yl)-1-oxoisoquinolin-2-yl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 129217681
(2R)-4-(3,5-difluoro-2-oxo-4-phenyl-1-pyridinyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 88880218
(2R)-4-[4-[2-fluoro-4-[[4-(oxan-2-yloxy)cyclohexyl]methoxy]phenyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 86671923
4-(4-bromo-2-methylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;2-methyl-4-(2-methyl-4-phenylphenyl)-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 159202515
4-(4-bromo-2-fluorophenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide;4-(2-fluoro-4-phenylphenyl)-2-methyl-2-methylsulfonyl-N-(oxan-2-yloxy)butanamide
CID 158962085

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide?
The IUPAC name of N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide (CID 175833618) is N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide.
What is the SMILES notation for N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide?
The canonical SMILES for N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide is CC(CCn1ccc(-c2ccc(C(=O)NCc3ccccc3)cc2)cc1=O)(C(=O)NOC1CCCCO1)S(C)(=O)=O.
What is the InChIKey of N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide?
The InChIKey is CBNHSSJGVFELLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O7S/c1-30(41(2,37)38,29(36)32-40-27-10-6-7-19-39-27)16-18-33-17-15-25(20-26(33)34)23-11-13-24(14-12-23)28(35)31-21-22-8-4-3-5-9-22/h3-5,8-9,11-15,17,20,27H,6-7,10,16,18-19,21H2,1-2H3,(H,31,35)(H,32,36).
What are the key properties of N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide?
N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide has a molecular weight of 581.69 g/mol, XLogP of 3.21, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[1-[3-methyl-3-methylsulfonyl-4-(oxan-2-yloxyamino)-4-oxobutyl]-2-oxo-4-pyridinyl]benzamide is sourced from PubChem (CID 175833618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).