N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide

C23H29FN4O6S — CID 133145668

IUPACN-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C23H29FN4O6S/c1-16(22(30)25-23(2,3)4)26(14-17-9-6-7-12-20(17)24)21(29)15-27(35(5,33)34)18-10-8-11-19(13-18)28(31)32/h6-13,16H,14-15H2,1-5H3,(H,25,30)
InChIKeyAKDBANRAMJCKCQ-UHFFFAOYSA-N
MW508.57 g/mol
LogP2.83
Rot. Bonds9

About N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide

N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide (PubChem CID 133145668) has the molecular formula C23H29FN4O6S and a molecular weight of 508.57 g/mol. Its IUPAC name is N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
PubChem CID133145668
Molecular FormulaC23H29FN4O6S
Molecular Weight508.57 g/mol
Exact Mass508.18
IUPAC NameN-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O
InChIInChI=1S/C23H29FN4O6S/c1-16(22(30)25-23(2,3)4)26(14-17-9-6-7-12-20(17)24)21(29)15-27(35(5,33)34)18-10-8-11-19(13-18)28(31)32/h6-13,16H,14-15H2,1-5H3,(H,25,30)
InChIKeyAKDBANRAMJCKCQ-UHFFFAOYSA-N
XLogP2.83
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2R)-N-tert-butyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 125094644
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133145579
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 100556642
(2R)-N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 125108920
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 133145615
N-ethyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide
CID 132944215
N-cyclopentyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 133248677
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 100608832
(2S)-2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100555157
2-[(2-chlorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 132624706
N-tert-butyl-2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133145634
(2R)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125101907

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide (CID 133145668) is N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccccc1F)C(=O)CN(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O.
What is the InChIKey of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide?
The InChIKey is AKDBANRAMJCKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O6S/c1-16(22(30)25-23(2,3)4)26(14-17-9-6-7-12-20(17)24)21(29)15-27(35(5,33)34)18-10-8-11-19(13-18)28(31)32/h6-13,16H,14-15H2,1-5H3,(H,25,30).
What are the key properties of N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide?
N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide has a molecular weight of 508.57 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]propanamide is sourced from PubChem (CID 133145668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).