N-[5-[(1S)-1-hydroxy-5-[4-[4-(pyridin-2-ylsulfamoyl)anilino]phenyl]pentyl]-2-methylphenyl]formamide

C30H32N4O4S — CID 59119471

IUPACN-[5-[(1S)-1-hydroxy-5-[4-[4-(pyridin-2-ylsulfamoyl)anilino]phenyl]pentyl]-2-methylphenyl]formamide
SMILESCc1ccc([C@@H](O)CCCCc2ccc(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2)cc1NC=O
InChIInChI=1S/C30H32N4O4S/c1-22-9-12-24(20-28(22)32-21-35)29(36)7-3-2-6-23-10-13-25(14-11-23)33-26-15-17-27(18-16-26)39(37,38)34-30-8-4-5-19-31-30/h4-5,8-21,29,33,36H,2-3,6-7H2,1H3,(H,31,34)(H,32,35)/t29-/m0/s1
InChIKeyLFMWQSSXTOWKGW-LJAQVGFWSA-N
MW544.68 g/mol
LogP5.95
Rot. Bonds13

About N-[5-[(1S)-1-hydroxy-5-[4-[4-(pyridin-2-ylsulfamoyl)anilino]phenyl]pentyl]-2-methylphenyl]formamide

N-[5-[(1S)-1-hydroxy-5-[4-[4-(pyridin-2-ylsulfamoyl)anilino]phenyl]pentyl]-2-methylphenyl]formamide (PubChem CID 59119471) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is N-[5-[(1S)-1-hydroxy-5-[4-[4-(pyridin-2-ylsulfamoyl)anilino]phenyl]pentyl]-2-methylphenyl]formamide.

Molecular Properties

Compound NameN-[5-[(1S)-1-hydroxy-5-[4-[4-(pyridin-2-ylsulfamoyl)anilino]phenyl]pentyl]-2-methylphenyl]formamide
PubChem CID59119471
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC NameN-[5-[(1S)-1-hydroxy-5-[4-[4-(pyridin-2-ylsulfamoyl)anilino]phenyl]pentyl]-2-methylphenyl]formamide
SMILESCc1ccc([C@@H](O)CCCCc2ccc(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2)cc1NC=O
InChIInChI=1S/C30H32N4O4S/c1-22-9-12-24(20-28(22)32-21-35)29(36)7-3-2-6-23-10-13-25(14-11-23)33-26-15-17-27(18-16-26)39(37,38)34-30-8-4-5-19-31-30/h4-5,8-21,29,33,36H,2-3,6-7H2,1H3,(H,31,34)(H,32,35)/t29-/m0/s1
InChIKeyLFMWQSSXTOWKGW-LJAQVGFWSA-N
XLogP5.95
TPSA120.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1S)-1-hydroxy-5-[4-[4-(pyridin-2-ylsulfamoyl)anilino]phenyl]pentyl]-2-methylphenyl]formamide?
The IUPAC name of N-[5-[(1S)-1-hydroxy-5-[4-[4-(pyridin-2-ylsulfamoyl)anilino]phenyl]pentyl]-2-methylphenyl]formamide (CID 59119471) is N-[5-[(1S)-1-hydroxy-5-[4-[4-(pyridin-2-ylsulfamoyl)anilino]phenyl]pentyl]-2-methylphenyl]formamide.
What is the SMILES notation for N-[5-[(1S)-1-hydroxy-5-[4-[4-(pyridin-2-ylsulfamoyl)anilino]phenyl]pentyl]-2-methylphenyl]formamide?
The canonical SMILES for N-[5-[(1S)-1-hydroxy-5-[4-[4-(pyridin-2-ylsulfamoyl)anilino]phenyl]pentyl]-2-methylphenyl]formamide is Cc1ccc([C@@H](O)CCCCc2ccc(Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)cc2)cc1NC=O.
What is the InChIKey of N-[5-[(1S)-1-hydroxy-5-[4-[4-(pyridin-2-ylsulfamoyl)anilino]phenyl]pentyl]-2-methylphenyl]formamide?
The InChIKey is LFMWQSSXTOWKGW-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H32N4O4S/c1-22-9-12-24(20-28(22)32-21-35)29(36)7-3-2-6-23-10-13-25(14-11-23)33-26-15-17-27(18-16-26)39(37,38)34-30-8-4-5-19-31-30/h4-5,8-21,29,33,36H,2-3,6-7H2,1H3,(H,31,34)(H,32,35)/t29-/m0/s1.
What are the key properties of N-[5-[(1S)-1-hydroxy-5-[4-[4-(pyridin-2-ylsulfamoyl)anilino]phenyl]pentyl]-2-methylphenyl]formamide?
N-[5-[(1S)-1-hydroxy-5-[4-[4-(pyridin-2-ylsulfamoyl)anilino]phenyl]pentyl]-2-methylphenyl]formamide has a molecular weight of 544.68 g/mol, XLogP of 5.95, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1S)-1-hydroxy-5-[4-[4-(pyridin-2-ylsulfamoyl)anilino]phenyl]pentyl]-2-methylphenyl]formamide is sourced from PubChem (CID 59119471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).