4-(4-methoxyphenyl)-N-[3-[(6-sulfamoyl-1,2-benzothiazol-3-yl)amino]propyl]benzamide

C24H24N4O4S2 — CID 58727007

IUPAC4-(4-methoxyphenyl)-N-[3-[(6-sulfamoyl-1,2-benzothiazol-3-yl)amino]propyl]benzamide
SMILESCOc1ccc(-c2ccc(C(=O)NCCCNc3nsc4cc(S(N)(=O)=O)ccc34)cc2)cc1
InChIInChI=1S/C24H24N4O4S2/c1-32-19-9-7-17(8-10-19)16-3-5-18(6-4-16)24(29)27-14-2-13-26-23-21-12-11-20(34(25,30)31)15-22(21)33-28-23/h3-12,15H,2,13-14H2,1H3,(H,26,28)(H,27,29)(H2,25,30,31)
InChIKeyXMSXLRFZNYSJNL-UHFFFAOYSA-N
MW496.61 g/mol
LogP3.85
Rot. Bonds9

About 4-(4-methoxyphenyl)-N-[3-[(6-sulfamoyl-1,2-benzothiazol-3-yl)amino]propyl]benzamide

4-(4-methoxyphenyl)-N-[3-[(6-sulfamoyl-1,2-benzothiazol-3-yl)amino]propyl]benzamide (PubChem CID 58727007) has the molecular formula C24H24N4O4S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N-[3-[(6-sulfamoyl-1,2-benzothiazol-3-yl)amino]propyl]benzamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N-[3-[(6-sulfamoyl-1,2-benzothiazol-3-yl)amino]propyl]benzamide
PubChem CID58727007
Molecular FormulaC24H24N4O4S2
Molecular Weight496.61 g/mol
Exact Mass496.12
IUPAC Name4-(4-methoxyphenyl)-N-[3-[(6-sulfamoyl-1,2-benzothiazol-3-yl)amino]propyl]benzamide
SMILESCOc1ccc(-c2ccc(C(=O)NCCCNc3nsc4cc(S(N)(=O)=O)ccc34)cc2)cc1
InChIInChI=1S/C24H24N4O4S2/c1-32-19-9-7-17(8-10-19)16-3-5-18(6-4-16)24(29)27-14-2-13-26-23-21-12-11-20(34(25,30)31)15-22(21)33-28-23/h3-12,15H,2,13-14H2,1H3,(H,26,28)(H,27,29)(H2,25,30,31)
InChIKeyXMSXLRFZNYSJNL-UHFFFAOYSA-N
XLogP3.85
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1,2-benzothiazol-3-ylamino)propyl]-4-(4-methoxyphenyl)benzenesulfonamide
CID 58727038
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 57436494
N-[3-(1,2-benzothiazol-3-ylamino)propyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide;ethane
CID 143285535
4-(111C)methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 56961355
N-[[4-(4-methoxyphenyl)phenyl]methyl]-N'-[6-(trifluoromethyl)-1,2-benzothiazol-3-yl]propane-1,3-diamine
CID 58727227
N-[(6-methoxynaphthalen-2-yl)methyl]-4-sulfamoylbenzamide
CID 41287032
4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 3581074
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-5-methoxy-1H-indole-2-carboxamide
CID 11853715
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-chloro-2-methoxyphenyl)benzamide
CID 58727173
4-[(4-methoxyphenyl)sulfamoyl]-N-[3-(methylamino)propyl]benzamide
CID 119431352
N-[2-[(5-chloro-1,2-benzothiazol-3-yl)amino]ethyl]-5-methoxy-1H-indole-2-carboxamide
CID 57436476
3-methoxy-N-[2-(4-sulfamoylphenyl)ethyl]benzamide
CID 670722

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N-[3-[(6-sulfamoyl-1,2-benzothiazol-3-yl)amino]propyl]benzamide?
The IUPAC name of 4-(4-methoxyphenyl)-N-[3-[(6-sulfamoyl-1,2-benzothiazol-3-yl)amino]propyl]benzamide (CID 58727007) is 4-(4-methoxyphenyl)-N-[3-[(6-sulfamoyl-1,2-benzothiazol-3-yl)amino]propyl]benzamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-N-[3-[(6-sulfamoyl-1,2-benzothiazol-3-yl)amino]propyl]benzamide?
The canonical SMILES for 4-(4-methoxyphenyl)-N-[3-[(6-sulfamoyl-1,2-benzothiazol-3-yl)amino]propyl]benzamide is COc1ccc(-c2ccc(C(=O)NCCCNc3nsc4cc(S(N)(=O)=O)ccc34)cc2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-N-[3-[(6-sulfamoyl-1,2-benzothiazol-3-yl)amino]propyl]benzamide?
The InChIKey is XMSXLRFZNYSJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S2/c1-32-19-9-7-17(8-10-19)16-3-5-18(6-4-16)24(29)27-14-2-13-26-23-21-12-11-20(34(25,30)31)15-22(21)33-28-23/h3-12,15H,2,13-14H2,1H3,(H,26,28)(H,27,29)(H2,25,30,31).
What are the key properties of 4-(4-methoxyphenyl)-N-[3-[(6-sulfamoyl-1,2-benzothiazol-3-yl)amino]propyl]benzamide?
4-(4-methoxyphenyl)-N-[3-[(6-sulfamoyl-1,2-benzothiazol-3-yl)amino]propyl]benzamide has a molecular weight of 496.61 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N-[3-[(6-sulfamoyl-1,2-benzothiazol-3-yl)amino]propyl]benzamide is sourced from PubChem (CID 58727007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).