N-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide

C23H28N4O3S2 — CID 112765302

IUPACN-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2nc3ccccc3s2)c1
InChIInChI=1S/C23H28N4O3S2/c1-3-27(4-2)32(29,30)17-11-12-20(26-13-7-8-14-26)18(15-17)23(28)24-16-22-25-19-9-5-6-10-21(19)31-22/h5-6,9-12,15H,3-4,7-8,13-14,16H2,1-2H3,(H,24,28)
InChIKeyMTIXSZBOUDKYOQ-UHFFFAOYSA-N
MW472.64 g/mol
LogP3.86
Rot. Bonds8

About N-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide

N-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 112765302) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID112765302
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC NameN-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2nc3ccccc3s2)c1
InChIInChI=1S/C23H28N4O3S2/c1-3-27(4-2)32(29,30)17-11-12-20(26-13-7-8-14-26)18(15-17)23(28)24-16-22-25-19-9-5-6-10-21(19)31-22/h5-6,9-12,15H,3-4,7-8,13-14,16H2,1-2H3,(H,24,28)
InChIKeyMTIXSZBOUDKYOQ-UHFFFAOYSA-N
XLogP3.86
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-amino-2-oxoethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 9276846
5-(diethylsulfamoyl)-N-[2-(ethylamino)ethyl]-2-pyrrolidin-1-ylbenzamide
CID 119505891
5-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylbenzamide
CID 112764899
5-(diethylsulfamoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-pyrrolidin-1-ylbenzamide
CID 9277220
5-(diethylsulfamoyl)-N-[(3-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylbenzamide
CID 55964117
N-(1H-benzimidazol-2-ylmethyl)-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 112791035
5-(diethylsulfamoyl)-N-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-pyrrolidin-1-ylbenzamide
CID 37424773
N-(1,3-benzothiazol-2-ylmethyl)-2-chloro-5-(diethylsulfamoyl)-N-methylbenzamide
CID 41440134
5-(diethylsulfamoyl)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-pyrrolidin-1-ylbenzamide
CID 2463925
N-(1,3-benzothiazol-2-yl)-5-(dimethylsulfamoyl)-N-ethyl-2-morpholin-4-ylbenzamide
CID 16560001
N-[5-(diethylsulfamoyl)-2-piperidin-1-ylphenyl]-1-benzothiophene-2-carboxamide
CID 16561052
5-(diethylsulfamoyl)-N-(3-imidazol-1-ylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 78780901

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide (CID 112765302) is N-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide is CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)NCc2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is MTIXSZBOUDKYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-3-27(4-2)32(29,30)17-11-12-20(26-13-7-8-14-26)18(15-17)23(28)24-16-22-25-19-9-5-6-10-21(19)31-22/h5-6,9-12,15H,3-4,7-8,13-14,16H2,1-2H3,(H,24,28).
What are the key properties of N-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
N-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 472.64 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 112765302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).