4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide

C21H22ClN3O5S2 — CID 27669119

IUPAC4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCOc1ccc(-c2csc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)OC)c3)n2)cc1
InChIInChI=1S/C21H22ClN3O5S2/c1-4-11-30-16-8-5-14(6-9-16)18-13-31-21(23-18)24-20(26)15-7-10-17(22)19(12-15)32(27,28)25(2)29-3/h5-10,12-13H,4,11H2,1-3H3,(H,23,24,26)
InChIKeyDDHIXZQAHSENNT-UHFFFAOYSA-N
MW496.01 g/mol
LogP4.69
Rot. Bonds9

About 4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide

4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 27669119) has the molecular formula C21H22ClN3O5S2 and a molecular weight of 496.01 g/mol. Its IUPAC name is 4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID27669119
Molecular FormulaC21H22ClN3O5S2
Molecular Weight496.01 g/mol
Exact Mass495.07
IUPAC Name4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCCCOc1ccc(-c2csc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)OC)c3)n2)cc1
InChIInChI=1S/C21H22ClN3O5S2/c1-4-11-30-16-8-5-14(6-9-16)18-13-31-21(23-18)24-20(26)15-7-10-17(22)19(12-15)32(27,28)25(2)29-3/h5-10,12-13H,4,11H2,1-3H3,(H,23,24,26)
InChIKeyDDHIXZQAHSENNT-UHFFFAOYSA-N
XLogP4.69
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(dibutylsulfamoyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4098935
4-chloro-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(dimethylsulfamoyl)benzamide
CID 26115626
2,3-dichloro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 16550460
4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 27675707
4-benzoyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 5235425
3-pentoxy-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 4686613
4-ethylsulfanyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 41044361
4-(azepan-1-ylsulfonyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 2141431
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-methoxybenzamide
CID 19195208
5-chloro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 39768846
1-ethyl-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzotriazole-5-carboxamide
CID 16550447
2,3,4,5-tetrafluoro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 16550455

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide (CID 27669119) is 4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide is CCCOc1ccc(-c2csc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N(C)OC)c3)n2)cc1.
What is the InChIKey of 4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is DDHIXZQAHSENNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O5S2/c1-4-11-30-16-8-5-14(6-9-16)18-13-31-21(23-18)24-20(26)15-7-10-17(22)19(12-15)32(27,28)25(2)29-3/h5-10,12-13H,4,11H2,1-3H3,(H,23,24,26).
What are the key properties of 4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide?
4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 496.01 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[methoxy(methyl)sulfamoyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 27669119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).