5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide

C21H23ClN4O3S2 — CID 39966504

IUPAC5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(C(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)ccc1Cl
InChIInChI=1S/C21H23ClN4O3S2/c1-14(20-24-17-5-3-4-6-18(17)30-20)25-9-11-26(12-10-25)21(27)15-7-8-16(22)19(13-15)31(28,29)23-2/h3-8,13-14,23H,9-12H2,1-2H3/t14-/m1/s1
InChIKeyFMMIAEIAVWVPAI-CQSZACIVSA-N
MW479.03 g/mol
LogP3.38
Rot. Bonds5

About 5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide

5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide (PubChem CID 39966504) has the molecular formula C21H23ClN4O3S2 and a molecular weight of 479.03 g/mol. Its IUPAC name is 5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide
PubChem CID39966504
Molecular FormulaC21H23ClN4O3S2
Molecular Weight479.03 g/mol
Exact Mass478.09
IUPAC Name5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(C(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)ccc1Cl
InChIInChI=1S/C21H23ClN4O3S2/c1-14(20-24-17-5-3-4-6-18(17)30-20)25-9-11-26(12-10-25)21(27)15-7-8-16(22)19(13-15)31(28,29)23-2/h3-8,13-14,23H,9-12H2,1-2H3/t14-/m1/s1
InChIKeyFMMIAEIAVWVPAI-CQSZACIVSA-N
XLogP3.38
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.03
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 31422853
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 31422852
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone
CID 46612618
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 39445111
5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 39966505
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 42887209
5-(4-benzhydrylpiperazine-1-carbonyl)-2-chloro-N-(4-chlorophenyl)benzenesulfonamide
CID 4192101
5-(4-benzylpiperidine-1-carbonyl)-2-chloro-N-methylbenzenesulfonamide
CID 9414275
2-[1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethyl]-1,3-benzothiazole
CID 43031251
N-tert-butyl-2-[4-[4-chloro-3-(methylsulfamoyl)benzoyl]piperazin-1-yl]acetamide
CID 24641891
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 56810069

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide?
The IUPAC name of 5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide (CID 39966504) is 5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide?
The canonical SMILES for 5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cc(C(=O)N2CCN([C@H](C)c3nc4ccccc4s3)CC2)ccc1Cl.
What is the InChIKey of 5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide?
The InChIKey is FMMIAEIAVWVPAI-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23ClN4O3S2/c1-14(20-24-17-5-3-4-6-18(17)30-20)25-9-11-26(12-10-25)21(27)15-7-8-16(22)19(13-15)31(28,29)23-2/h3-8,13-14,23H,9-12H2,1-2H3/t14-/m1/s1.
What are the key properties of 5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide?
5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide has a molecular weight of 479.03 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide is sourced from PubChem (CID 39966504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).