3-N,3-N-bis[4-(4-aminophenyl)sulfanylphenyl]-5-hydroxybenzene-1,3-dicarboxamide

C32H26N4O3S2 — CID 19832579

IUPAC3-N,3-N-bis[4-(4-aminophenyl)sulfanylphenyl]-5-hydroxybenzene-1,3-dicarboxamide
SMILESNC(=O)c1cc(O)cc(C(=O)N(c2ccc(Sc3ccc(N)cc3)cc2)c2ccc(Sc3ccc(N)cc3)cc2)c1
InChIInChI=1S/C32H26N4O3S2/c33-22-1-9-27(10-2-22)40-29-13-5-24(6-14-29)36(32(39)21-17-20(31(35)38)18-26(37)19-21)25-7-15-30(16-8-25)41-28-11-3-23(34)4-12-28/h1-19,37H,33-34H2,(H2,35,38)
InChIKeyRBCAMBIZLWPCOE-UHFFFAOYSA-N
MW578.72 g/mol
LogP6.94
Rot. Bonds8

About 3-N,3-N-bis[4-(4-aminophenyl)sulfanylphenyl]-5-hydroxybenzene-1,3-dicarboxamide

3-N,3-N-bis[4-(4-aminophenyl)sulfanylphenyl]-5-hydroxybenzene-1,3-dicarboxamide (PubChem CID 19832579) has the molecular formula C32H26N4O3S2 and a molecular weight of 578.72 g/mol. Its IUPAC name is 3-N,3-N-bis[4-(4-aminophenyl)sulfanylphenyl]-5-hydroxybenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N,3-N-bis[4-(4-aminophenyl)sulfanylphenyl]-5-hydroxybenzene-1,3-dicarboxamide
PubChem CID19832579
Molecular FormulaC32H26N4O3S2
Molecular Weight578.72 g/mol
Exact Mass578.14
IUPAC Name3-N,3-N-bis[4-(4-aminophenyl)sulfanylphenyl]-5-hydroxybenzene-1,3-dicarboxamide
SMILESNC(=O)c1cc(O)cc(C(=O)N(c2ccc(Sc3ccc(N)cc3)cc2)c2ccc(Sc3ccc(N)cc3)cc2)c1
InChIInChI=1S/C32H26N4O3S2/c33-22-1-9-27(10-2-22)40-29-13-5-24(6-14-29)36(32(39)21-17-20(31(35)38)18-26(37)19-21)25-7-15-30(16-8-25)41-28-11-3-23(34)4-12-28/h1-19,37H,33-34H2,(H2,35,38)
InChIKeyRBCAMBIZLWPCOE-UHFFFAOYSA-N
XLogP6.94
TPSA135.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 56.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-N,3-N-bis(4-aminophenyl)benzene-1,3-dicarboxamide
CID 154094255
4-(4-aminophenyl)sulfanylbenzamide
CID 68503795
4-(4-aminophenyl)sulfanylphenol
CID 22026416
4-(4-aminophenyl)sulfanyl-N,N-dimethylbenzamide
CID 137364510
4-(4-aminophenyl)sulfanylaniline
CID 8765
3,5-bis[(4-aminophenyl)sulfanyl]benzoic acid
CID 134319397
4-(4-aminophenyl)sulfanylaniline;pentahydrofluoride
CID 172767370
N,N-bis[4-(4-aminophenyl)phenyl]-4-nitrobenzamide
CID 141325798
3,5-diamino-N-(4-methylphenyl)-N-naphthalen-2-ylbenzamide
CID 1240167
4-aminobenzamide;methanol
CID 144801245
4-(4-aminophenyl)sulfanyl-N,N-dimethylpyridine-2-carboxamide
CID 61370610
2-[2-(4-aminophenyl)sulfanyl-5-hydroxyphenyl]acetic acid
CID 91879688

Frequently Asked Questions

What is the IUPAC name of 3-N,3-N-bis[4-(4-aminophenyl)sulfanylphenyl]-5-hydroxybenzene-1,3-dicarboxamide?
The IUPAC name of 3-N,3-N-bis[4-(4-aminophenyl)sulfanylphenyl]-5-hydroxybenzene-1,3-dicarboxamide (CID 19832579) is 3-N,3-N-bis[4-(4-aminophenyl)sulfanylphenyl]-5-hydroxybenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N,3-N-bis[4-(4-aminophenyl)sulfanylphenyl]-5-hydroxybenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N,3-N-bis[4-(4-aminophenyl)sulfanylphenyl]-5-hydroxybenzene-1,3-dicarboxamide is NC(=O)c1cc(O)cc(C(=O)N(c2ccc(Sc3ccc(N)cc3)cc2)c2ccc(Sc3ccc(N)cc3)cc2)c1.
What is the InChIKey of 3-N,3-N-bis[4-(4-aminophenyl)sulfanylphenyl]-5-hydroxybenzene-1,3-dicarboxamide?
The InChIKey is RBCAMBIZLWPCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O3S2/c33-22-1-9-27(10-2-22)40-29-13-5-24(6-14-29)36(32(39)21-17-20(31(35)38)18-26(37)19-21)25-7-15-30(16-8-25)41-28-11-3-23(34)4-12-28/h1-19,37H,33-34H2,(H2,35,38).
What are the key properties of 3-N,3-N-bis[4-(4-aminophenyl)sulfanylphenyl]-5-hydroxybenzene-1,3-dicarboxamide?
3-N,3-N-bis[4-(4-aminophenyl)sulfanylphenyl]-5-hydroxybenzene-1,3-dicarboxamide has a molecular weight of 578.72 g/mol, XLogP of 6.94, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N-bis[4-(4-aminophenyl)sulfanylphenyl]-5-hydroxybenzene-1,3-dicarboxamide is sourced from PubChem (CID 19832579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).