N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide

C24H26FN3O5S2 — CID 1026642

IUPACN-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26FN3O5S2/c1-17(2)27(35(32,33)22-10-8-21(9-11-22)28(30)31)16-24(29)26(15-23-18(3)12-13-34-23)14-19-4-6-20(25)7-5-19/h4-13,17H,14-16H2,1-3H3
InChIKeyJSYHKRZLDQQVSO-UHFFFAOYSA-N
MW519.62 g/mol
LogP4.73
Rot. Bonds10

About N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide

N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide (PubChem CID 1026642) has the molecular formula C24H26FN3O5S2 and a molecular weight of 519.62 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide
PubChem CID1026642
Molecular FormulaC24H26FN3O5S2
Molecular Weight519.62 g/mol
Exact Mass519.13
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide
SMILESCc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H26FN3O5S2/c1-17(2)27(35(32,33)22-10-8-21(9-11-22)28(30)31)16-24(29)26(15-23-18(3)12-13-34-23)14-19-4-6-20(25)7-5-19/h4-13,17H,14-16H2,1-3H3
InChIKeyJSYHKRZLDQQVSO-UHFFFAOYSA-N
XLogP4.73
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.62
LogP ≤ 54.73
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide (CID 1026642) is N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide is Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide?
The InChIKey is JSYHKRZLDQQVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O5S2/c1-17(2)27(35(32,33)22-10-8-21(9-11-22)28(30)31)16-24(29)26(15-23-18(3)12-13-34-23)14-19-4-6-20(25)7-5-19/h4-13,17H,14-16H2,1-3H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide?
N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide has a molecular weight of 519.62 g/mol, XLogP of 4.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-propan-2-ylamino]acetamide is sourced from PubChem (CID 1026642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).