N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]benzamide

C26H25ClN4O3S2 — CID 43958841

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C26H25ClN4O3S2/c1-29(2)16-17-30(26-28-24-21(27)7-5-9-23(24)35-26)25(32)19-10-12-20(13-11-19)36(33,34)31-15-14-18-6-3-4-8-22(18)31/h3-13H,14-17H2,1-2H3
InChIKeyDIJSQMABIMOCEA-UHFFFAOYSA-N
MW541.10 g/mol
LogP4.91
Rot. Bonds7

About N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]benzamide

N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 43958841) has the molecular formula C26H25ClN4O3S2 and a molecular weight of 541.10 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID43958841
Molecular FormulaC26H25ClN4O3S2
Molecular Weight541.10 g/mol
Exact Mass540.11
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C26H25ClN4O3S2/c1-29(2)16-17-30(26-28-24-21(27)7-5-9-23(24)35-26)25(32)19-10-12-20(13-11-19)36(33,34)31-15-14-18-6-3-4-8-22(18)31/h3-13H,14-17H2,1-2H3
InChIKeyDIJSQMABIMOCEA-UHFFFAOYSA-N
XLogP4.91
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.10
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923721
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)benzamide
CID 43966145
4-(2,3-dihydroindol-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43963876
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 18563788
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 24892680
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 24891964
N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925978
N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959782
4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923022
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 43958816
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 94865242
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 43958812

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]benzamide (CID 43958841) is N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is DIJSQMABIMOCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O3S2/c1-29(2)16-17-30(26-28-24-21(27)7-5-9-23(24)35-26)25(32)19-10-12-20(13-11-19)36(33,34)31-15-14-18-6-3-4-8-22(18)31/h3-13H,14-17H2,1-2H3.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]benzamide?
N-(4-chloro-1,3-benzothiazol-2-yl)-4-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 541.10 g/mol, XLogP of 4.91, 7 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-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 43958841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).