N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

C22H24ClN3O3S2 — CID 3317686

IUPACN-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1ccc(Cl)c2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)n(C)c12
InChIInChI=1S/C22H24ClN3O3S2/c1-14-5-4-12-26(13-14)31(28,29)17-9-7-16(8-10-17)21(27)24-22-25(3)19-15(2)6-11-18(23)20(19)30-22/h6-11,14H,4-5,12-13H2,1-3H3/b24-22-
InChIKeyJTUUXWNCHOHGFH-GYHWCHFESA-N
MW478.04 g/mol
LogP4.36
Rot. Bonds3

About N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 3317686) has the molecular formula C22H24ClN3O3S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID3317686
Molecular FormulaC22H24ClN3O3S2
Molecular Weight478.04 g/mol
Exact Mass477.09
IUPAC NameN-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1ccc(Cl)c2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)n(C)c12
InChIInChI=1S/C22H24ClN3O3S2/c1-14-5-4-12-26(13-14)31(28,29)17-9-7-16(8-10-17)21(27)24-22-25(3)19-15(2)6-11-18(23)20(19)30-22/h6-11,14H,4-5,12-13H2,1-3H3/b24-22-
InChIKeyJTUUXWNCHOHGFH-GYHWCHFESA-N
XLogP4.36
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 5082807
N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 4196411
4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4147162
ethyl 4-[4-[(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 3458641
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-[cyclopropyl(methyl)sulfamoyl]benzamide
CID 41364141
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073072
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073017
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-methylbenzamide
CID 40885080
N-(4-methoxy-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4111010
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 4686327
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-4-[(3S)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 2057492
ethyl 3-methyl-2-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 41049646

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 3317686) is N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is Cc1ccc(Cl)c2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCC(C)C4)cc3)n(C)c12.
What is the InChIKey of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is JTUUXWNCHOHGFH-GYHWCHFESA-N. The full InChI is InChI=1S/C22H24ClN3O3S2/c1-14-5-4-12-26(13-14)31(28,29)17-9-7-16(8-10-17)21(27)24-22-25(3)19-15(2)6-11-18(23)20(19)30-22/h6-11,14H,4-5,12-13H2,1-3H3/b24-22-.
What are the key properties of N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 478.04 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 3317686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).