4-isocyano-N-[4-[(1R,2R)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide

C22H25N3O3S — CID 59103258

IUPAC4-isocyano-N-[4-[(1R,2R)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide
SMILES[C-]#[N+]c1ccc(C(=O)Nc2ccc([C@H]3CCC[C@H]3NS(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C22H25N3O3S/c1-15(2)29(27,28)25-21-6-4-5-20(21)16-7-13-19(14-8-16)24-22(26)17-9-11-18(23-3)12-10-17/h7-15,20-21,25H,4-6H2,1-2H3,(H,24,26)/t20-,21-/m1/s1
InChIKeyLZCKRIDITVVKLU-NHCUHLMSSA-N
MW411.53 g/mol
LogP4.45
Rot. Bonds6

About 4-isocyano-N-[4-[(1R,2R)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide

4-isocyano-N-[4-[(1R,2R)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide (PubChem CID 59103258) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 4-isocyano-N-[4-[(1R,2R)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide.

Molecular Properties

Compound Name4-isocyano-N-[4-[(1R,2R)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide
PubChem CID59103258
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name4-isocyano-N-[4-[(1R,2R)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide
SMILES[C-]#[N+]c1ccc(C(=O)Nc2ccc([C@H]3CCC[C@H]3NS(=O)(=O)C(C)C)cc2)cc1
InChIInChI=1S/C22H25N3O3S/c1-15(2)29(27,28)25-21-6-4-5-20(21)16-7-13-19(14-8-16)24-22(26)17-9-11-18(23-3)12-10-17/h7-15,20-21,25H,4-6H2,1-2H3,(H,24,26)/t20-,21-/m1/s1
InChIKeyLZCKRIDITVVKLU-NHCUHLMSSA-N
XLogP4.45
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-methyl-4-N-[4-[2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzene-1,4-dicarboxamide
CID 69112646
4-cyano-N-[4-[2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide
CID 69112222
3,5-difluoro-N-[4-[(1S,2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide
CID 10159252
3,5-difluoro-N-[4-[(1R,2R)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide
CID 59103276
4-[4-[(2S)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzoic acid
CID 71082450
N-[(2R)-2-(4-iodophenyl)cyclopentyl]propane-2-sulfonamide
CID 163613729
3,5-difluoro-N-[4-[1-methyl-4-(propan-2-ylsulfonylamino)piperidin-3-yl]phenyl]benzamide
CID 68549276
N-[4-[(3S,4S)-1-acetyl-4-(propan-2-ylsulfonylamino)piperidin-3-yl]phenyl]-3,5-difluorobenzamide
CID 68541385
ethane;N-(4-isocyanophenyl)benzamide
CID 91305596
N-(4-isocyanophenyl)benzamide
CID 58674132
N-[4-[4-(4-isocyanophenyl)phenyl]-6-oxopiperidin-3-yl]propane-2-sulfonamide
CID 59185702
N-methyl-4-[4-[(3R,4R)-3-(propan-2-ylsulfonylamino)oxan-4-yl]phenyl]benzamide
CID 68545500

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-N-[4-[(1R,2R)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide?
The IUPAC name of 4-isocyano-N-[4-[(1R,2R)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide (CID 59103258) is 4-isocyano-N-[4-[(1R,2R)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide.
What is the SMILES notation for 4-isocyano-N-[4-[(1R,2R)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide?
The canonical SMILES for 4-isocyano-N-[4-[(1R,2R)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide is [C-]#[N+]c1ccc(C(=O)Nc2ccc([C@H]3CCC[C@H]3NS(=O)(=O)C(C)C)cc2)cc1.
What is the InChIKey of 4-isocyano-N-[4-[(1R,2R)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide?
The InChIKey is LZCKRIDITVVKLU-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15(2)29(27,28)25-21-6-4-5-20(21)16-7-13-19(14-8-16)24-22(26)17-9-11-18(23-3)12-10-17/h7-15,20-21,25H,4-6H2,1-2H3,(H,24,26)/t20-,21-/m1/s1.
What are the key properties of 4-isocyano-N-[4-[(1R,2R)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide?
4-isocyano-N-[4-[(1R,2R)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide has a molecular weight of 411.53 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-N-[4-[(1R,2R)-2-(propan-2-ylsulfonylamino)cyclopentyl]phenyl]benzamide is sourced from PubChem (CID 59103258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).