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

C20H25N3O2S — CID 58756911

IUPAC6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide
SMILESNc1ccc(SCC(=O)NCCCCCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H25N3O2S/c21-16-10-12-18(13-11-16)26-15-20(25)22-14-6-2-5-9-19(24)23-17-7-3-1-4-8-17/h1,3-4,7-8,10-13H,2,5-6,9,14-15,21H2,(H,22,25)(H,23,24)
InChIKeyIHEOCQSQZZTLKO-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.68
Rot. Bonds10

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

6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide (PubChem CID 58756911) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide.

Molecular Properties

Compound Name6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide
PubChem CID58756911
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide
SMILESNc1ccc(SCC(=O)NCCCCCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H25N3O2S/c21-16-10-12-18(13-11-16)26-15-20(25)22-14-6-2-5-9-19(24)23-17-7-3-1-4-8-17/h1,3-4,7-8,10-13H,2,5-6,9,14-15,21H2,(H,22,25)(H,23,24)
InChIKeyIHEOCQSQZZTLKO-UHFFFAOYSA-N
XLogP3.68
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 69384583
S-[2-[(6-anilino-6-oxohexyl)amino]-2-oxoethyl] ethanethioate
CID 11370695
7-[(2-phenylsulfanylacetyl)amino]heptanoic acid
CID 43240079
N-phenyl-5-[(2-sulfanylacetyl)amino]pentanamide
CID 11623126
5-[(2-naphthalen-2-ylsulfanylacetyl)amino]pentanoic acid
CID 119235112
6-(2-oxopropanoylamino)-N-phenylhexanamide
CID 162677801
6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid
CID 69390099
6-[[2-(2-amino-2-oxoethyl)sulfanylacetyl]amino]-N-(3-phenylphenyl)hexanamide
CID 69386598
4-(4-aminophenyl)-N-phenylbutanamide
CID 19353885
6-formamido-N-phenylhexanamide
CID 156509815
N-phenyl-2-[4-(phenylcarbamoylamino)phenyl]sulfanylacetamide
CID 19712455
44-anilino-44-oxotetratetracontanoic acid
CID 152661091

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide?
The IUPAC name of 6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide (CID 58756911) is 6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide.
What is the SMILES notation for 6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide?
The canonical SMILES for 6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide is Nc1ccc(SCC(=O)NCCCCCC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide?
The InChIKey is IHEOCQSQZZTLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c21-16-10-12-18(13-11-16)26-15-20(25)22-14-6-2-5-9-19(24)23-17-7-3-1-4-8-17/h1,3-4,7-8,10-13H,2,5-6,9,14-15,21H2,(H,22,25)(H,23,24).
What are the key properties of 6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide?
6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide has a molecular weight of 371.51 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(4-aminophenyl)sulfanylacetyl]amino]-N-phenylhexanamide is sourced from PubChem (CID 58756911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).