5-amino-N-(1,3-thiazol-2-yl)naphthalene-1-sulfonamide;2-indol-1-yl-N-[5-(1,3-thiazol-2-ylsulfamoyl)naphthalen-1-yl]propanamide

C37H31N7O5S4 — CID 162229947

IUPAC5-amino-N-(1,3-thiazol-2-yl)naphthalene-1-sulfonamide;2-indol-1-yl-N-[5-(1,3-thiazol-2-ylsulfamoyl)naphthalen-1-yl]propanamide
SMILESCC(C(=O)Nc1cccc2c(S(=O)(=O)Nc3nccs3)cccc12)n1ccc2ccccc21.Nc1cccc2c(S(=O)(=O)Nc3nccs3)cccc12
InChIInChI=1S/C24H20N4O3S2.C13H11N3O2S2/c1-16(28-14-12-17-6-2-3-10-21(17)28)23(29)26-20-9-4-8-19-18(20)7-5-11-22(19)33(30,31)27-24-25-13-15-32-24;14-11-5-1-4-10-9(11)3-2-6-12(10)20(17,18)16-13-15-7-8-19-13/h2-16H,1H3,(H,25,27)(H,26,29);1-8H,14H2,(H,15,16)
InChIKeyZVHCEHBLSXMNPK-UHFFFAOYSA-N
MW781.97 g/mol
LogP7.93
Rot. Bonds9

About 5-amino-N-(1,3-thiazol-2-yl)naphthalene-1-sulfonamide;2-indol-1-yl-N-[5-(1,3-thiazol-2-ylsulfamoyl)naphthalen-1-yl]propanamide

5-amino-N-(1,3-thiazol-2-yl)naphthalene-1-sulfonamide;2-indol-1-yl-N-[5-(1,3-thiazol-2-ylsulfamoyl)naphthalen-1-yl]propanamide (PubChem CID 162229947) has the molecular formula C37H31N7O5S4 and a molecular weight of 781.97 g/mol. Its IUPAC name is 5-amino-N-(1,3-thiazol-2-yl)naphthalene-1-sulfonamide;2-indol-1-yl-N-[5-(1,3-thiazol-2-ylsulfamoyl)naphthalen-1-yl]propanamide.

Molecular Properties

Compound Name5-amino-N-(1,3-thiazol-2-yl)naphthalene-1-sulfonamide;2-indol-1-yl-N-[5-(1,3-thiazol-2-ylsulfamoyl)naphthalen-1-yl]propanamide
PubChem CID162229947
Molecular FormulaC37H31N7O5S4
Molecular Weight781.97 g/mol
Exact Mass781.13
IUPAC Name5-amino-N-(1,3-thiazol-2-yl)naphthalene-1-sulfonamide;2-indol-1-yl-N-[5-(1,3-thiazol-2-ylsulfamoyl)naphthalen-1-yl]propanamide
SMILESCC(C(=O)Nc1cccc2c(S(=O)(=O)Nc3nccs3)cccc12)n1ccc2ccccc21.Nc1cccc2c(S(=O)(=O)Nc3nccs3)cccc12
InChIInChI=1S/C24H20N4O3S2.C13H11N3O2S2/c1-16(28-14-12-17-6-2-3-10-21(17)28)23(29)26-20-9-4-8-19-18(20)7-5-11-22(19)33(30,31)27-24-25-13-15-32-24;14-11-5-1-4-10-9(11)3-2-6-12(10)20(17,18)16-13-15-7-8-19-13/h2-16H,1H3,(H,25,27)(H,26,29);1-8H,14H2,(H,15,16)
InChIKeyZVHCEHBLSXMNPK-UHFFFAOYSA-N
XLogP7.93
TPSA178.17 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.97
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2-indol-1-yl-N-[5-(1,3-thiazol-2-ylsulfamoyl)naphthalen-1-yl]propanamide
CID 16051226
(2S)-2-(4-fluoroindol-1-yl)-N-[4-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]phenyl]propanamide
CID 16049881
4-[(3R)-4-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 24872130
4-[4-[2-(5,6-difluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 24872250
4-[4-[(2S)-2-(4-fluoroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 24872376
4-[1-[(2R)-2-(4-fluoroindol-1-yl)propanoyl]pyrrolidin-2-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 24872482
4-[4-[2-(6-fluoroindol-1-yl)propanoyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 24873171
4-[2-oxo-4-[(2R)-2-[6-(trifluoromethyl)indol-1-yl]propanoyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 24873420
(R)-4-(4-(2-(4-Fluoro-1H-indol-1-yl)propanoyl)piperazin-1-yl)-N-(thiazol-2-yl)benzenesulfonamide
CID 53627594
2-(5-fluoroindol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 57936377
2-(7-fluoroindol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 57936425
2-(4-fluoroindol-1-yl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
CID 57936447

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(1,3-thiazol-2-yl)naphthalene-1-sulfonamide;2-indol-1-yl-N-[5-(1,3-thiazol-2-ylsulfamoyl)naphthalen-1-yl]propanamide?
The IUPAC name of 5-amino-N-(1,3-thiazol-2-yl)naphthalene-1-sulfonamide;2-indol-1-yl-N-[5-(1,3-thiazol-2-ylsulfamoyl)naphthalen-1-yl]propanamide (CID 162229947) is 5-amino-N-(1,3-thiazol-2-yl)naphthalene-1-sulfonamide;2-indol-1-yl-N-[5-(1,3-thiazol-2-ylsulfamoyl)naphthalen-1-yl]propanamide.
What is the SMILES notation for 5-amino-N-(1,3-thiazol-2-yl)naphthalene-1-sulfonamide;2-indol-1-yl-N-[5-(1,3-thiazol-2-ylsulfamoyl)naphthalen-1-yl]propanamide?
The canonical SMILES for 5-amino-N-(1,3-thiazol-2-yl)naphthalene-1-sulfonamide;2-indol-1-yl-N-[5-(1,3-thiazol-2-ylsulfamoyl)naphthalen-1-yl]propanamide is CC(C(=O)Nc1cccc2c(S(=O)(=O)Nc3nccs3)cccc12)n1ccc2ccccc21.Nc1cccc2c(S(=O)(=O)Nc3nccs3)cccc12.
What is the InChIKey of 5-amino-N-(1,3-thiazol-2-yl)naphthalene-1-sulfonamide;2-indol-1-yl-N-[5-(1,3-thiazol-2-ylsulfamoyl)naphthalen-1-yl]propanamide?
The InChIKey is ZVHCEHBLSXMNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S2.C13H11N3O2S2/c1-16(28-14-12-17-6-2-3-10-21(17)28)23(29)26-20-9-4-8-19-18(20)7-5-11-22(19)33(30,31)27-24-25-13-15-32-24;14-11-5-1-4-10-9(11)3-2-6-12(10)20(17,18)16-13-15-7-8-19-13/h2-16H,1H3,(H,25,27)(H,26,29);1-8H,14H2,(H,15,16).
What are the key properties of 5-amino-N-(1,3-thiazol-2-yl)naphthalene-1-sulfonamide;2-indol-1-yl-N-[5-(1,3-thiazol-2-ylsulfamoyl)naphthalen-1-yl]propanamide?
5-amino-N-(1,3-thiazol-2-yl)naphthalene-1-sulfonamide;2-indol-1-yl-N-[5-(1,3-thiazol-2-ylsulfamoyl)naphthalen-1-yl]propanamide has a molecular weight of 781.97 g/mol, XLogP of 7.93, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(1,3-thiazol-2-yl)naphthalene-1-sulfonamide;2-indol-1-yl-N-[5-(1,3-thiazol-2-ylsulfamoyl)naphthalen-1-yl]propanamide is sourced from PubChem (CID 162229947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).