N-[4-(2-aminophenyl)phenyl]-6-[(2-sulfanylacetyl)amino]hexanamide

C20H25N3O2S — CID 25032156

IUPACN-[4-(2-aminophenyl)phenyl]-6-[(2-sulfanylacetyl)amino]hexanamide
SMILESNc1ccccc1-c1ccc(NC(=O)CCCCCNC(=O)CS)cc1
InChIInChI=1S/C20H25N3O2S/c21-18-7-4-3-6-17(18)15-9-11-16(12-10-15)23-19(24)8-2-1-5-13-22-20(25)14-26/h3-4,6-7,9-12,26H,1-2,5,8,13-14,21H2,(H,22,25)(H,23,24)
InChIKeyBTWCTGWHRALHDP-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.48
Rot. Bonds9

About N-[4-(2-aminophenyl)phenyl]-6-[(2-sulfanylacetyl)amino]hexanamide

N-[4-(2-aminophenyl)phenyl]-6-[(2-sulfanylacetyl)amino]hexanamide (PubChem CID 25032156) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-[4-(2-aminophenyl)phenyl]-6-[(2-sulfanylacetyl)amino]hexanamide.

Molecular Properties

Compound NameN-[4-(2-aminophenyl)phenyl]-6-[(2-sulfanylacetyl)amino]hexanamide
PubChem CID25032156
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC NameN-[4-(2-aminophenyl)phenyl]-6-[(2-sulfanylacetyl)amino]hexanamide
SMILESNc1ccccc1-c1ccc(NC(=O)CCCCCNC(=O)CS)cc1
InChIInChI=1S/C20H25N3O2S/c21-18-7-4-3-6-17(18)15-9-11-16(12-10-15)23-19(24)8-2-1-5-13-22-20(25)14-26/h3-4,6-7,9-12,26H,1-2,5,8,13-14,21H2,(H,22,25)(H,23,24)
InChIKeyBTWCTGWHRALHDP-UHFFFAOYSA-N
XLogP3.48
TPSA84.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-5-[(2-sulfanylacetyl)amino]pentanamide
CID 11623126
N-pyridin-2-yl-6-[(2-sulfanylacetyl)amino]hexanamide
CID 11716112
N-(2-phenyl-2,3-dihydro-1,3,4-thiadiazol-5-yl)-6-[(2-sulfanylacetyl)amino]hexanamide
CID 143199199
6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide
CID 58756911
6-[(2-sulfanylacetyl)amino]-N-[4-(1,2,4-triazol-1-yl)phenyl]hexanamide
CID 11551982
8-oxo-8-(4-phenylanilino)octanoic acid
CID 23092302
N-[4-[2-[(2-aminoacetyl)amino]phenyl]phenyl]-N'-hydroxyoctanediamide
CID 25032062
N-phenyl-10-sulfanyldecanamide
CID 89127946
N-phenyl-9-sulfanylnonanamide
CID 89127947
6-(2-oxopropanoylamino)-N-phenylhexanamide
CID 162677801
4-hydroxy-N-(4-phenylphenyl)butanamide
CID 79192454
N-[12-(4-hydroxyanilino)-12-oxododecyl]tridecanamide
CID 59961365

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminophenyl)phenyl]-6-[(2-sulfanylacetyl)amino]hexanamide?
The IUPAC name of N-[4-(2-aminophenyl)phenyl]-6-[(2-sulfanylacetyl)amino]hexanamide (CID 25032156) is N-[4-(2-aminophenyl)phenyl]-6-[(2-sulfanylacetyl)amino]hexanamide.
What is the SMILES notation for N-[4-(2-aminophenyl)phenyl]-6-[(2-sulfanylacetyl)amino]hexanamide?
The canonical SMILES for N-[4-(2-aminophenyl)phenyl]-6-[(2-sulfanylacetyl)amino]hexanamide is Nc1ccccc1-c1ccc(NC(=O)CCCCCNC(=O)CS)cc1.
What is the InChIKey of N-[4-(2-aminophenyl)phenyl]-6-[(2-sulfanylacetyl)amino]hexanamide?
The InChIKey is BTWCTGWHRALHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c21-18-7-4-3-6-17(18)15-9-11-16(12-10-15)23-19(24)8-2-1-5-13-22-20(25)14-26/h3-4,6-7,9-12,26H,1-2,5,8,13-14,21H2,(H,22,25)(H,23,24).
What are the key properties of N-[4-(2-aminophenyl)phenyl]-6-[(2-sulfanylacetyl)amino]hexanamide?
N-[4-(2-aminophenyl)phenyl]-6-[(2-sulfanylacetyl)amino]hexanamide has a molecular weight of 371.51 g/mol, XLogP of 3.48, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminophenyl)phenyl]-6-[(2-sulfanylacetyl)amino]hexanamide is sourced from PubChem (CID 25032156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).