N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-chloro-N-methylthiophene-2-sulfonamide

C19H20ClN3O3S3 — CID 25439511

IUPACN-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-chloro-N-methylthiophene-2-sulfonamide
SMILESCN(CC(=O)N1CCCC[C@H]1c1nc2ccccc2s1)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H20ClN3O3S3/c1-22(29(25,26)18-10-9-16(20)28-18)12-17(24)23-11-5-4-7-14(23)19-21-13-6-2-3-8-15(13)27-19/h2-3,6,8-10,14H,4-5,7,11-12H2,1H3/t14-/m0/s1
InChIKeyCOZZFNBIMFOCAU-AWEZNQCLSA-N
MW470.04 g/mol
LogP4.39
Rot. Bonds5

About N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-chloro-N-methylthiophene-2-sulfonamide

N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-chloro-N-methylthiophene-2-sulfonamide (PubChem CID 25439511) has the molecular formula C19H20ClN3O3S3 and a molecular weight of 470.04 g/mol. Its IUPAC name is N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-chloro-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-chloro-N-methylthiophene-2-sulfonamide
PubChem CID25439511
Molecular FormulaC19H20ClN3O3S3
Molecular Weight470.04 g/mol
Exact Mass469.04
IUPAC NameN-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-chloro-N-methylthiophene-2-sulfonamide
SMILESCN(CC(=O)N1CCCC[C@H]1c1nc2ccccc2s1)S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C19H20ClN3O3S3/c1-22(29(25,26)18-10-9-16(20)28-18)12-17(24)23-11-5-4-7-14(23)19-21-13-6-2-3-8-15(13)27-19/h2-3,6,8-10,14H,4-5,7,11-12H2,1H3/t14-/m0/s1
InChIKeyCOZZFNBIMFOCAU-AWEZNQCLSA-N
XLogP4.39
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.04
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-methylphenyl)methanesulfonamide
CID 41153110
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 25362514
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3,3-diphenylpropan-1-one
CID 9204809
1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2,6-dimethylphenoxy)ethanone
CID 31791685
5-chloro-N-methyl-N-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]thiophene-2-sulfonamide
CID 55376053
2-(1,3-benzothiazol-2-ylmethoxy)-1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 25443579
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 95133893
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 95133892
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 9135130

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-chloro-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-chloro-N-methylthiophene-2-sulfonamide (CID 25439511) is N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-chloro-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-chloro-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-chloro-N-methylthiophene-2-sulfonamide is CN(CC(=O)N1CCCC[C@H]1c1nc2ccccc2s1)S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-chloro-N-methylthiophene-2-sulfonamide?
The InChIKey is COZZFNBIMFOCAU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20ClN3O3S3/c1-22(29(25,26)18-10-9-16(20)28-18)12-17(24)23-11-5-4-7-14(23)19-21-13-6-2-3-8-15(13)27-19/h2-3,6,8-10,14H,4-5,7,11-12H2,1H3/t14-/m0/s1.
What are the key properties of N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-chloro-N-methylthiophene-2-sulfonamide?
N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-chloro-N-methylthiophene-2-sulfonamide has a molecular weight of 470.04 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-5-chloro-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 25439511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).