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

C24H31FN4O7S — CID 132686037

IUPAC2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C24H31FN4O7S/c1-5-13-26-24(31)20(6-2)27(15-17-7-9-18(25)10-8-17)23(30)16-28(37(4,34)35)21-14-19(29(32)33)11-12-22(21)36-3/h7-12,14,20H,5-6,13,15-16H2,1-4H3,(H,26,31)
InChIKeyCKUKEBHMZGSKQB-UHFFFAOYSA-N
MW538.60 g/mol
LogP2.84
Rot. Bonds13

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

2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide (PubChem CID 132686037) has the molecular formula C24H31FN4O7S and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide
PubChem CID132686037
Molecular FormulaC24H31FN4O7S
Molecular Weight538.60 g/mol
Exact Mass538.19
IUPAC Name2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O
InChIInChI=1S/C24H31FN4O7S/c1-5-13-26-24(31)20(6-2)27(15-17-7-9-18(25)10-8-17)23(30)16-28(37(4,34)35)21-14-19(29(32)33)11-12-22(21)36-3/h7-12,14,20H,5-6,13,15-16H2,1-4H3,(H,26,31)
InChIKeyCKUKEBHMZGSKQB-UHFFFAOYSA-N
XLogP2.84
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.60
LogP ≤ 52.84
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-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132685117
N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]butanamide
CID 132629406
2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide
CID 132693949
(2R)-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100579640
(2S)-N-butyl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-3-phenylpropanamide
CID 100658447
2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-ethylbutanamide
CID 132686340
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]propanamide
CID 100571786
2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 132742941
2-[(4-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylbutanamide
CID 132684092
2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-methylpropanamide
CID 132679540
(2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100633527
2-[(2,4-dichlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide
CID 132693947

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide (CID 132686037) is 2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)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-propylbutanamide?
The InChIKey is CKUKEBHMZGSKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O7S/c1-5-13-26-24(31)20(6-2)27(15-17-7-9-18(25)10-8-17)23(30)16-28(37(4,34)35)21-14-19(29(32)33)11-12-22(21)36-3/h7-12,14,20H,5-6,13,15-16H2,1-4H3,(H,26,31).
What are the key properties of 2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide?
2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-propylbutanamide has a molecular weight of 538.60 g/mol, XLogP of 2.84, 13 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-propylbutanamide is sourced from PubChem (CID 132686037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).