N-(2-aminophenyl)-3-[4-[(4-phenylphenyl)sulfanylamino]phenyl]prop-2-ynamide

C27H21N3OS — CID 142065123

IUPACN-(2-aminophenyl)-3-[4-[(4-phenylphenyl)sulfanylamino]phenyl]prop-2-ynamide
SMILESNc1ccccc1NC(=O)C#Cc1ccc(NSc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H21N3OS/c28-25-8-4-5-9-26(25)29-27(31)19-12-20-10-15-23(16-11-20)30-32-24-17-13-22(14-18-24)21-6-2-1-3-7-21/h1-11,13-18,30H,28H2,(H,29,31)
InChIKeyVCHSQVZATBPLIE-UHFFFAOYSA-N
MW435.55 g/mol
LogP6.05
Rot. Bonds5

About N-(2-aminophenyl)-3-[4-[(4-phenylphenyl)sulfanylamino]phenyl]prop-2-ynamide

N-(2-aminophenyl)-3-[4-[(4-phenylphenyl)sulfanylamino]phenyl]prop-2-ynamide (PubChem CID 142065123) has the molecular formula C27H21N3OS and a molecular weight of 435.55 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[4-[(4-phenylphenyl)sulfanylamino]phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-3-[4-[(4-phenylphenyl)sulfanylamino]phenyl]prop-2-ynamide
PubChem CID142065123
Molecular FormulaC27H21N3OS
Molecular Weight435.55 g/mol
Exact Mass435.14
IUPAC NameN-(2-aminophenyl)-3-[4-[(4-phenylphenyl)sulfanylamino]phenyl]prop-2-ynamide
SMILESNc1ccccc1NC(=O)C#Cc1ccc(NSc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C27H21N3OS/c28-25-8-4-5-9-26(25)29-27(31)19-12-20-10-15-23(16-11-20)30-32-24-17-13-22(14-18-24)21-6-2-1-3-7-21/h1-11,13-18,30H,28H2,(H,29,31)
InChIKeyVCHSQVZATBPLIE-UHFFFAOYSA-N
XLogP6.05
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminophenyl)-3-[4-[(4-phenylphenyl)sulfonylamino]phenyl]prop-2-ynamide
CID 10972684
N-(2-aminophenyl)-3-phenylprop-2-ynamide
CID 43600037
N-(2-aminophenyl)but-2-ynamide
CID 90330903
(E)-N-(2-aminophenyl)-3-[6-[(4-phenylphenyl)sulfanylamino]-3-pyridinyl]prop-2-enamide
CID 142065104
2-[2-(3-phenylprop-2-ynoylamino)phenyl]acetic acid
CID 62534943
3-phenyl-N-(2-sulfamoylphenyl)prop-2-ynamide
CID 61129572
1-(2-aminophenyl)-3-iodourea
CID 130470631
N-(2-cyanophenyl)-3-phenylprop-2-ynamide
CID 6465612
4-phenyl-2-[3-(3-phenylprop-2-ynoylamino)prop-2-ynoylamino]benzoic acid
CID 141145414
6-[(2-aminophenyl)carbamoylamino]hexanoic acid
CID 61404398
2-methyl-N-(4-phenylphenyl)sulfanylaniline
CID 177246541
1-(2-aminophenyl)-3-benzylurea
CID 86135193

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-[4-[(4-phenylphenyl)sulfanylamino]phenyl]prop-2-ynamide?
The IUPAC name of N-(2-aminophenyl)-3-[4-[(4-phenylphenyl)sulfanylamino]phenyl]prop-2-ynamide (CID 142065123) is N-(2-aminophenyl)-3-[4-[(4-phenylphenyl)sulfanylamino]phenyl]prop-2-ynamide.
What is the SMILES notation for N-(2-aminophenyl)-3-[4-[(4-phenylphenyl)sulfanylamino]phenyl]prop-2-ynamide?
The canonical SMILES for N-(2-aminophenyl)-3-[4-[(4-phenylphenyl)sulfanylamino]phenyl]prop-2-ynamide is Nc1ccccc1NC(=O)C#Cc1ccc(NSc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of N-(2-aminophenyl)-3-[4-[(4-phenylphenyl)sulfanylamino]phenyl]prop-2-ynamide?
The InChIKey is VCHSQVZATBPLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3OS/c28-25-8-4-5-9-26(25)29-27(31)19-12-20-10-15-23(16-11-20)30-32-24-17-13-22(14-18-24)21-6-2-1-3-7-21/h1-11,13-18,30H,28H2,(H,29,31).
What are the key properties of N-(2-aminophenyl)-3-[4-[(4-phenylphenyl)sulfanylamino]phenyl]prop-2-ynamide?
N-(2-aminophenyl)-3-[4-[(4-phenylphenyl)sulfanylamino]phenyl]prop-2-ynamide has a molecular weight of 435.55 g/mol, XLogP of 6.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-3-[4-[(4-phenylphenyl)sulfanylamino]phenyl]prop-2-ynamide is sourced from PubChem (CID 142065123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).