N-benzyl-4-(diethylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide

C28H31N3O3S2 — CID 16939049

IUPACN-benzyl-4-(diethylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(C(C)C)cccc3s2)cc1
InChIInChI=1S/C28H31N3O3S2/c1-5-30(6-2)36(33,34)23-17-15-22(16-18-23)27(32)31(19-21-11-8-7-9-12-21)28-29-26-24(20(3)4)13-10-14-25(26)35-28/h7-18,20H,5-6,19H2,1-4H3
InChIKeyFZMIXYOSUTWONK-UHFFFAOYSA-N
MW521.71 g/mol
LogP6.30
Rot. Bonds9

About N-benzyl-4-(diethylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide

N-benzyl-4-(diethylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 16939049) has the molecular formula C28H31N3O3S2 and a molecular weight of 521.71 g/mol. Its IUPAC name is N-benzyl-4-(diethylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-4-(diethylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
PubChem CID16939049
Molecular FormulaC28H31N3O3S2
Molecular Weight521.71 g/mol
Exact Mass521.18
IUPAC NameN-benzyl-4-(diethylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(C(C)C)cccc3s2)cc1
InChIInChI=1S/C28H31N3O3S2/c1-5-30(6-2)36(33,34)23-17-15-22(16-18-23)27(32)31(19-21-11-8-7-9-12-21)28-29-26-24(20(3)4)13-10-14-25(26)35-28/h7-18,20H,5-6,19H2,1-4H3
InChIKeyFZMIXYOSUTWONK-UHFFFAOYSA-N
XLogP6.30
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide
CID 43989979
N-benzyl-4-methyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 43989882
N-(1,3-benzothiazol-2-yl)-N-benzyl-4-(diethylsulfamoyl)benzamide
CID 41109487
N-benzyl-4-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41115797
4-[butyl(ethyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987665
N-benzyl-4-[(4-fluorophenyl)sulfonylamino]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 43989959
N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16841720
N-benzyl-4-(diethylsulfamoyl)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110554
4-[benzyl(ethyl)sulfamoyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 44948320
N-benzyl-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 43989945
4-[cyclopropyl(methyl)sulfamoyl]-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 16939335
N-benzyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16939048

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-(diethylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of N-benzyl-4-(diethylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide (CID 16939049) is N-benzyl-4-(diethylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for N-benzyl-4-(diethylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for N-benzyl-4-(diethylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is CCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2ccccc2)c2nc3c(C(C)C)cccc3s2)cc1.
What is the InChIKey of N-benzyl-4-(diethylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is FZMIXYOSUTWONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S2/c1-5-30(6-2)36(33,34)23-17-15-22(16-18-23)27(32)31(19-21-11-8-7-9-12-21)28-29-26-24(20(3)4)13-10-14-25(26)35-28/h7-18,20H,5-6,19H2,1-4H3.
What are the key properties of N-benzyl-4-(diethylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide?
N-benzyl-4-(diethylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 521.71 g/mol, XLogP of 6.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(diethylsulfamoyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 16939049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).