N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide

C28H21ClN4O3S2 — CID 43966145

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C28H21ClN4O3S2/c29-23-7-3-9-25-26(23)31-28(37-25)32(18-19-5-4-15-30-17-19)27(34)21-10-12-22(13-11-21)38(35,36)33-16-14-20-6-1-2-8-24(20)33/h1-13,15,17H,14,16,18H2
InChIKeyUXLSFSXRRPTGAT-UHFFFAOYSA-N
MW561.09 g/mol
LogP5.94
Rot. Bonds6

About N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide

N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966145) has the molecular formula C28H21ClN4O3S2 and a molecular weight of 561.09 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide
PubChem CID43966145
Molecular FormulaC28H21ClN4O3S2
Molecular Weight561.09 g/mol
Exact Mass560.07
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C28H21ClN4O3S2/c29-23-7-3-9-25-26(23)31-28(37-25)32(18-19-5-4-15-30-17-19)27(34)21-10-12-22(13-11-21)38(35,36)33-16-14-20-6-1-2-8-24(20)33/h1-13,15,17H,14,16,18H2
InChIKeyUXLSFSXRRPTGAT-UHFFFAOYSA-N
XLogP5.94
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.09
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958841
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43968029
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966261
N-(4-chloro-1,3-benzothiazol-2-yl)-4-[cyclopropyl(methyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 41364436
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 43966142
N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966189
4-[bis(prop-2-enyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966129
4-(azepan-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966043
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966357
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987771
4-morpholin-4-ylsulfonyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 16939238
4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923721

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide (CID 43966145) is N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide is O=C(c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is UXLSFSXRRPTGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O3S2/c29-23-7-3-9-25-26(23)31-28(37-25)32(18-19-5-4-15-30-17-19)27(34)21-10-12-22(13-11-21)38(35,36)33-16-14-20-6-1-2-8-24(20)33/h1-13,15,17H,14,16,18H2.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 561.09 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).