N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide

C26H27ClN4O4S2 — CID 43994932

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCOc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)nc12
InChIInChI=1S/C26H27ClN4O4S2/c1-17-5-11-20(12-6-17)37(33,34)29-19-9-7-18(8-10-19)25(32)31(16-15-30(2)3)26-28-23-22(35-4)14-13-21(27)24(23)36-26/h5-14,29H,15-16H2,1-4H3
InChIKeyRKSOOSJNAWQENE-UHFFFAOYSA-N
MW559.11 g/mol
LogP5.28
Rot. Bonds9

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 43994932) has the molecular formula C26H27ClN4O4S2 and a molecular weight of 559.11 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID43994932
Molecular FormulaC26H27ClN4O4S2
Molecular Weight559.11 g/mol
Exact Mass558.12
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCOc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)nc12
InChIInChI=1S/C26H27ClN4O4S2/c1-17-5-11-20(12-6-17)37(33,34)29-19-9-7-18(8-10-19)25(32)31(16-15-30(2)3)26-28-23-22(35-4)14-13-21(27)24(23)36-26/h5-14,29H,15-16H2,1-4H3
InChIKeyRKSOOSJNAWQENE-UHFFFAOYSA-N
XLogP5.28
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.11
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
CID 7590391
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride
CID 44938985
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 44938624
4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44938587
4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41075996
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)sulfonylpropanamide chloride
CID 53352903
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44938617
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43994903
4-butoxy-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41076018
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,5-dimethylbenzamide
CID 43964682
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
CID 7590425
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4-dimethylbenzamide
CID 41076624

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 43994932) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)nc12.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is RKSOOSJNAWQENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O4S2/c1-17-5-11-20(12-6-17)37(33,34)29-19-9-7-18(8-10-19)25(32)31(16-15-30(2)3)26-28-23-22(35-4)14-13-21(27)24(23)36-26/h5-14,29H,15-16H2,1-4H3.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 559.11 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 43994932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).