N-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide

C20H25F3N4O5S3 — CID 175397509

IUPACN-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide
SMILESCNC(=O)CNCC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H25F3N4O5S3/c1-25-19(28)12-26-10-9-14(13-33-15-5-3-2-4-6-15)27-17-8-7-16(35(24,31)32)11-18(17)34(29,30)20(21,22)23/h2-8,11,14,26-27H,9-10,12-13H2,1H3,(H,25,28)(H2,24,31,32)/t14-/m1/s1
InChIKeyNWSBHBNIEVFROD-CQSZACIVSA-N
MW554.64 g/mol
LogP1.93
Rot. Bonds12

About N-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide

N-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide (PubChem CID 175397509) has the molecular formula C20H25F3N4O5S3 and a molecular weight of 554.64 g/mol. Its IUPAC name is N-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide.

Molecular Properties

Compound NameN-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide
PubChem CID175397509
Molecular FormulaC20H25F3N4O5S3
Molecular Weight554.64 g/mol
Exact Mass554.09
IUPAC NameN-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide
SMILESCNC(=O)CNCC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H25F3N4O5S3/c1-25-19(28)12-26-10-9-14(13-33-15-5-3-2-4-6-15)27-17-8-7-16(35(24,31)32)11-18(17)34(29,30)20(21,22)23/h2-8,11,14,26-27H,9-10,12-13H2,1H3,(H,25,28)(H2,24,31,32)/t14-/m1/s1
InChIKeyNWSBHBNIEVFROD-CQSZACIVSA-N
XLogP1.93
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.64
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide?
The IUPAC name of N-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide (CID 175397509) is N-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide.
What is the SMILES notation for N-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide?
The canonical SMILES for N-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide is CNC(=O)CNCC[C@H](CSc1ccccc1)Nc1ccc(S(N)(=O)=O)cc1S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide?
The InChIKey is NWSBHBNIEVFROD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25F3N4O5S3/c1-25-19(28)12-26-10-9-14(13-33-15-5-3-2-4-6-15)27-17-8-7-16(35(24,31)32)11-18(17)34(29,30)20(21,22)23/h2-8,11,14,26-27H,9-10,12-13H2,1H3,(H,25,28)(H2,24,31,32)/t14-/m1/s1.
What are the key properties of N-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide?
N-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide has a molecular weight of 554.64 g/mol, XLogP of 1.93, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[(3R)-4-phenylsulfanyl-3-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]butyl]amino]acetamide is sourced from PubChem (CID 175397509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).