N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide

C30H35FN4O7S — CID 132753018

IUPACN-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C30H35FN4O7S/c1-20-7-16-26(17-27(20)35(38)39)43(40,41)34(24-12-14-25(42-6)15-13-24)19-28(36)33(18-22-8-10-23(31)11-9-22)21(2)29(37)32-30(3,4)5/h7-17,21H,18-19H2,1-6H3,(H,32,37)
InChIKeyNKDYFOYVXQZSEC-UHFFFAOYSA-N
MW614.70 g/mol
LogP4.58
Rot. Bonds11

About N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide

N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 132753018) has the molecular formula C30H35FN4O7S and a molecular weight of 614.70 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID132753018
Molecular FormulaC30H35FN4O7S
Molecular Weight614.70 g/mol
Exact Mass614.22
IUPAC NameN-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C30H35FN4O7S/c1-20-7-16-26(17-27(20)35(38)39)43(40,41)34(24-12-14-25(42-6)15-13-24)19-28(36)33(18-22-8-10-23(31)11-9-22)21(2)29(37)32-30(3,4)5/h7-17,21H,18-19H2,1-6H3,(H,32,37)
InChIKeyNKDYFOYVXQZSEC-UHFFFAOYSA-N
XLogP4.58
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.70
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 132749474
2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132695335
(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125062545
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100614892
2-[[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132690971
(2R)-2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125054244
N-tert-butyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132743109
2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132645850
(2R)-N-tert-butyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125091610
(2R)-N-tert-butyl-2-[[2-[N-(dimethylsulfamoyl)-4-fluoroanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125053427
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132742678
N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132742681

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide (CID 132753018) is N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide is COc1ccc(N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is NKDYFOYVXQZSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O7S/c1-20-7-16-26(17-27(20)35(38)39)43(40,41)34(24-12-14-25(42-6)15-13-24)19-28(36)33(18-22-8-10-23(31)11-9-22)21(2)29(37)32-30(3,4)5/h7-17,21H,18-19H2,1-6H3,(H,32,37).
What are the key properties of N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide?
N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 614.70 g/mol, XLogP of 4.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 132753018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).