3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(thiophen-2-ylsulfonylamino)propanoic acid

C20H21N5O6S3 — CID 70189323

IUPAC3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(thiophen-2-ylsulfonylamino)propanoic acid
SMILESNC(N)=Nc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)O)NS(=O)(=O)c3cccs3)c2)c1
InChIInChI=1S/C20H21N5O6S3/c21-20(22)23-14-5-2-7-16(11-14)33(28,29)24-15-6-1-4-13(10-15)17(12-18(26)27)25-34(30,31)19-8-3-9-32-19/h1-11,17,24-25H,12H2,(H,26,27)(H4,21,22,23)
InChIKeySLBHTDQAPBKWMA-UHFFFAOYSA-N
MW523.62 g/mol
LogP1.95
Rot. Bonds10

About 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(thiophen-2-ylsulfonylamino)propanoic acid

3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(thiophen-2-ylsulfonylamino)propanoic acid (PubChem CID 70189323) has the molecular formula C20H21N5O6S3 and a molecular weight of 523.62 g/mol. Its IUPAC name is 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(thiophen-2-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(thiophen-2-ylsulfonylamino)propanoic acid
PubChem CID70189323
Molecular FormulaC20H21N5O6S3
Molecular Weight523.62 g/mol
Exact Mass523.07
IUPAC Name3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(thiophen-2-ylsulfonylamino)propanoic acid
SMILESNC(N)=Nc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)O)NS(=O)(=O)c3cccs3)c2)c1
InChIInChI=1S/C20H21N5O6S3/c21-20(22)23-14-5-2-7-16(11-14)33(28,29)24-15-6-1-4-13(10-15)17(12-18(26)27)25-34(30,31)19-8-3-9-32-19/h1-11,17,24-25H,12H2,(H,26,27)(H4,21,22,23)
InChIKeySLBHTDQAPBKWMA-UHFFFAOYSA-N
XLogP1.95
TPSA194.04 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.62
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-[(4-phenylbenzoyl)amino]propanoic acid
CID 70188246
3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(propoxycarbonylamino)propanoic acid
CID 70190025
3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid
CID 19076748
3-(3,4-dimethoxyphenyl)-3-(thiophen-2-ylsulfonylamino)propanoic acid
CID 45468993
(3R)-3-[[3-[3-(carbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 102023112
ethyl 3-[3-[[3-(1-aminoethenylamino)phenyl]sulfonylamino]phenyl]-3-(benzenesulfonamido)propanoate
CID 21134133
N-(1-phenyl-2-pyrrolidin-1-ylethyl)-3-(thiophen-2-ylsulfonylamino)benzamide
CID 60505090
3-[3-[(3-aminophenyl)sulfonylamino]phenyl]-3-(3,5-difluorophenyl)propanoic acid
CID 142005441
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-[(3-nitrophenyl)sulfonylamino]phenyl]propanoic acid
CID 166728908
(3S)-3-(4-methylphenyl)-3-(thiophen-2-ylsulfonylamino)propanoate
CID 8831032
3-phenyl-3-[[5-[3-(phenylcarbamoylamino)phenyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 142000261
(3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
CID 70189339

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(thiophen-2-ylsulfonylamino)propanoic acid?
The IUPAC name of 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(thiophen-2-ylsulfonylamino)propanoic acid (CID 70189323) is 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(thiophen-2-ylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(thiophen-2-ylsulfonylamino)propanoic acid?
The canonical SMILES for 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(thiophen-2-ylsulfonylamino)propanoic acid is NC(N)=Nc1cccc(S(=O)(=O)Nc2cccc(C(CC(=O)O)NS(=O)(=O)c3cccs3)c2)c1.
What is the InChIKey of 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(thiophen-2-ylsulfonylamino)propanoic acid?
The InChIKey is SLBHTDQAPBKWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O6S3/c21-20(22)23-14-5-2-7-16(11-14)33(28,29)24-15-6-1-4-13(10-15)17(12-18(26)27)25-34(30,31)19-8-3-9-32-19/h1-11,17,24-25H,12H2,(H,26,27)(H4,21,22,23).
What are the key properties of 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(thiophen-2-ylsulfonylamino)propanoic acid?
3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(thiophen-2-ylsulfonylamino)propanoic acid has a molecular weight of 523.62 g/mol, XLogP of 1.95, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-(thiophen-2-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 70189323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).