5-(diethylsulfamoyl)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-pyrrolidin-1-ylbenzamide

C26H30N4O3S2 — CID 2463925

IUPAC5-(diethylsulfamoyl)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-pyrrolidin-1-ylbenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)c1
InChIInChI=1S/C26H30N4O3S2/c1-3-30(4-2)35(32,33)19-12-13-22(29-15-7-8-16-29)21(17-19)25(31)28-26-27-24-20-10-6-5-9-18(20)11-14-23(24)34-26/h5-6,9-10,12-13,17H,3-4,7-8,11,14-16H2,1-2H3,(H,27,28,31)
InChIKeyHVQHMXBHKHPOQP-UHFFFAOYSA-N
MW510.69 g/mol
LogP4.79
Rot. Bonds7

About 5-(diethylsulfamoyl)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-pyrrolidin-1-ylbenzamide

5-(diethylsulfamoyl)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 2463925) has the molecular formula C26H30N4O3S2 and a molecular weight of 510.69 g/mol. Its IUPAC name is 5-(diethylsulfamoyl)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-(diethylsulfamoyl)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-pyrrolidin-1-ylbenzamide
PubChem CID2463925
Molecular FormulaC26H30N4O3S2
Molecular Weight510.69 g/mol
Exact Mass510.18
IUPAC Name5-(diethylsulfamoyl)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-pyrrolidin-1-ylbenzamide
SMILESCCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)c1
InChIInChI=1S/C26H30N4O3S2/c1-3-30(4-2)35(32,33)19-12-13-22(29-15-7-8-16-29)21(17-19)25(31)28-26-27-24-20-10-6-5-9-18(20)11-14-23(24)34-26/h5-6,9-10,12-13,17H,3-4,7-8,11,14-16H2,1-2H3,(H,27,28,31)
InChIKeyHVQHMXBHKHPOQP-UHFFFAOYSA-N
XLogP4.79
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.69
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(diethylsulfamoyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-pyrrolidin-1-ylbenzamide
CID 112764899
5-(dimethylsulfamoyl)-2-piperidin-1-yl-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 24603990
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 3589805
N-(1,3-benzothiazol-2-ylmethyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 112765302
4-[cyclopentyl(methyl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 16831192
4-(diethylsulfamoyl)-N-(4H-thiochromeno[4,3-d][1,3]thiazol-2-yl)benzamide
CID 4294898
5-(diethylsulfamoyl)-N-(2-ethoxyphenyl)-2-piperidin-1-ylbenzamide
CID 2540405
4-[benzyl(propan-2-yl)sulfamoyl]-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
CID 16833532
5-(diethylsulfamoyl)-2-pyrrolidin-1-yl-N-[3-(1,3-thiazol-2-yl)phenyl]benzamide
CID 55990464
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide
CID 8670021
5-(diethylsulfamoyl)-2-methyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 46560722
N-(4-amino-3,5-dichlorophenyl)-5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
CID 55463873

Frequently Asked Questions

What is the IUPAC name of 5-(diethylsulfamoyl)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-(diethylsulfamoyl)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-pyrrolidin-1-ylbenzamide (CID 2463925) is 5-(diethylsulfamoyl)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-(diethylsulfamoyl)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-(diethylsulfamoyl)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-pyrrolidin-1-ylbenzamide is CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)c1.
What is the InChIKey of 5-(diethylsulfamoyl)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is HVQHMXBHKHPOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S2/c1-3-30(4-2)35(32,33)19-12-13-22(29-15-7-8-16-29)21(17-19)25(31)28-26-27-24-20-10-6-5-9-18(20)11-14-23(24)34-26/h5-6,9-10,12-13,17H,3-4,7-8,11,14-16H2,1-2H3,(H,27,28,31).
What are the key properties of 5-(diethylsulfamoyl)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-pyrrolidin-1-ylbenzamide?
5-(diethylsulfamoyl)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 510.69 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylsulfamoyl)-N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 2463925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).