N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

C22H24ClN3O3S2 — CID 4119246

IUPACN-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1c(Cl)ccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)n(C)c12
InChIInChI=1S/C22H24ClN3O3S2/c1-14-6-4-5-13-26(14)31(28,29)17-9-7-16(8-10-17)21(27)24-22-25(3)20-15(2)18(23)11-12-19(20)30-22/h7-12,14H,4-6,13H2,1-3H3/b24-22-
InChIKeyNHZBXFLQDIERRO-GYHWCHFESA-N
MW478.04 g/mol
LogP4.51
Rot. Bonds3

About N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 4119246) has the molecular formula C22H24ClN3O3S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID4119246
Molecular FormulaC22H24ClN3O3S2
Molecular Weight478.04 g/mol
Exact Mass477.09
IUPAC NameN-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1c(Cl)ccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)n(C)c12
InChIInChI=1S/C22H24ClN3O3S2/c1-14-6-4-5-13-26(14)31(28,29)17-9-7-16(8-10-17)21(27)24-22-25(3)20-15(2)18(23)11-12-19(20)30-22/h7-12,14H,4-6,13H2,1-3H3/b24-22-
InChIKeyNHZBXFLQDIERRO-GYHWCHFESA-N
XLogP4.51
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 ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-piperidin-1-ylsulfonylbenzamide
CID 4686327
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41073013
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16924745
N-(3-methyl-5-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 16850684
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 4595842
N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4150142
N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 4170013
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 5082807
1-(4-chlorophenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)pyrrolidine-2-carboxamide
CID 16924738
ethyl 2-[5-chloro-4-methyl-2-(4-pyrrolidin-1-ylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41203863
4-(azepan-1-ylsulfonyl)-N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4147162
N-(3-ethyl-4,7-dimethoxy-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 3560931

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 4119246) is N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is Cc1c(Cl)ccc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)n(C)c12.
What is the InChIKey of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is NHZBXFLQDIERRO-GYHWCHFESA-N. The full InChI is InChI=1S/C22H24ClN3O3S2/c1-14-6-4-5-13-26(14)31(28,29)17-9-7-16(8-10-17)21(27)24-22-25(3)20-15(2)18(23)11-12-19(20)30-22/h7-12,14H,4-6,13H2,1-3H3/b24-22-.
What are the key properties of N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 478.04 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4119246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).