N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide

C26H27BrN4O3S2 — CID 43965973

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C26H27BrN4O3S2/c1-3-5-15-30(4-2)36(33,34)22-11-8-20(9-12-22)25(32)31(18-19-7-6-14-28-17-19)26-29-23-13-10-21(27)16-24(23)35-26/h6-14,16-17H,3-5,15,18H2,1-2H3
InChIKeyVLOSIDBLSSEXBW-UHFFFAOYSA-N
MW587.57 g/mol
LogP6.11
Rot. Bonds10

About N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43965973) has the molecular formula C26H27BrN4O3S2 and a molecular weight of 587.57 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID43965973
Molecular FormulaC26H27BrN4O3S2
Molecular Weight587.57 g/mol
Exact Mass586.07
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(Br)cc3s2)cc1
InChIInChI=1S/C26H27BrN4O3S2/c1-3-5-15-30(4-2)36(33,34)22-11-8-20(9-12-22)25(32)31(18-19-7-6-14-28-17-19)26-29-23-13-10-21(27)16-24(23)35-26/h6-14,16-17H,3-5,15,18H2,1-2H3
InChIKeyVLOSIDBLSSEXBW-UHFFFAOYSA-N
XLogP6.11
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(dipropylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40983063
4-[butyl(ethyl)sulfamoyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966309
4-[benzyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43965845
4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43965900
4-[benzyl(ethyl)sulfamoyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966209
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-1,3-benzothiazole-6-carboxamide
CID 40983232
N-(6-ethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 43966013
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)-N-(furan-2-ylmethyl)benzamide
CID 44949202
N-(6-bromo-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 43967045
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43965965
N-benzyl-4-(diethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 41110417
4-(dibutylsulfamoyl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966401

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide (CID 43965973) is N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide is CCCCN(CC)S(=O)(=O)c1ccc(C(=O)N(Cc2cccnc2)c2nc3ccc(Br)cc3s2)cc1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is VLOSIDBLSSEXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN4O3S2/c1-3-5-15-30(4-2)36(33,34)22-11-8-20(9-12-22)25(32)31(18-19-7-6-14-28-17-19)26-29-23-13-10-21(27)16-24(23)35-26/h6-14,16-17H,3-5,15,18H2,1-2H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 587.57 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-4-[butyl(ethyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43965973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).