2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide

C21H25FN4O7S — CID 132679540

IUPAC2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C21H25FN4O7S/c1-14(21(28)23-2)24(12-15-5-7-16(22)8-6-15)20(27)13-25(34(4,31)32)18-11-17(26(29)30)9-10-19(18)33-3/h5-11,14H,12-13H2,1-4H3,(H,23,28)
InChIKeyJPCMFRUQWWKXKM-UHFFFAOYSA-N
MW496.52 g/mol
LogP1.67
Rot. Bonds10

About 2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide

2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 132679540) has the molecular formula C21H25FN4O7S and a molecular weight of 496.52 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
PubChem CID132679540
Molecular FormulaC21H25FN4O7S
Molecular Weight496.52 g/mol
Exact Mass496.14
IUPAC Name2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C21H25FN4O7S/c1-14(21(28)23-2)24(12-15-5-7-16(22)8-6-15)20(27)13-25(34(4,31)32)18-11-17(26(29)30)9-10-19(18)33-3/h5-11,14H,12-13H2,1-4H3,(H,23,28)
InChIKeyJPCMFRUQWWKXKM-UHFFFAOYSA-N
XLogP1.67
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 51.67
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

(2S)-2-[benzyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
CID 100565090
(2R)-N-tert-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 125051500
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 100571786
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
CID 132687404
2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylpropanamide
CID 132677247
(2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055159
2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132682926
2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide
CID 132686037
2-[(4-methoxyphenyl)methyl-[2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
CID 132678804
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146295
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-butylpropanamide
CID 100576292
(2S)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125102169

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide (CID 132679540) is 2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is JPCMFRUQWWKXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O7S/c1-14(21(28)23-2)24(12-15-5-7-16(22)8-6-15)20(27)13-25(34(4,31)32)18-11-17(26(29)30)9-10-19(18)33-3/h5-11,14H,12-13H2,1-4H3,(H,23,28).
What are the key properties of 2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide?
2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 496.52 g/mol, XLogP of 1.67, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132679540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).