4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide

C27H28N4O3S2 — CID 12005792

IUPAC4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C27H28N4O3S2/c1-2-31(20-21-8-4-3-5-9-21)36(33,34)23-14-12-22(13-15-23)26(32)29-16-18-30(19-17-29)27-28-24-10-6-7-11-25(24)35-27/h3-15H,2,16-20H2,1H3
InChIKeyKPDRWLYMSASUDJ-UHFFFAOYSA-N
MW520.68 g/mol
LogP4.47
Rot. Bonds7

About 4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide

4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide (PubChem CID 12005792) has the molecular formula C27H28N4O3S2 and a molecular weight of 520.68 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide
PubChem CID12005792
Molecular FormulaC27H28N4O3S2
Molecular Weight520.68 g/mol
Exact Mass520.16
IUPAC Name4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C27H28N4O3S2/c1-2-31(20-21-8-4-3-5-9-21)36(33,34)23-14-12-22(13-15-23)26(32)29-16-18-30(19-17-29)27-28-24-10-6-7-11-25(24)35-27/h3-15H,2,16-20H2,1H3
InChIKeyKPDRWLYMSASUDJ-UHFFFAOYSA-N
XLogP4.47
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.68
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43981833
N-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 43982035
[2-(4-methylpiperazin-1-yl)-1,3-benzothiazol-6-yl] 4-[benzyl(ethyl)sulfamoyl]benzoate
CID 43981616
4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-cyclopentyl-N-methylbenzenesulfonamide
CID 43947336
4-[4-(6-ethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 41115169
N-benzyl-N-ethyl-4-(morpholine-4-carbonyl)benzenesulfonamide
CID 37478178
N-butyl-4-[4-(5,6-dimethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 16874792
4-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 41115037
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 23741645
N-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 43981987
4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide
CID 41116271
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide (CID 12005792) is 4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide?
The InChIKey is KPDRWLYMSASUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S2/c1-2-31(20-21-8-4-3-5-9-21)36(33,34)23-14-12-22(13-15-23)26(32)29-16-18-30(19-17-29)27-28-24-10-6-7-11-25(24)35-27/h3-15H,2,16-20H2,1H3.
What are the key properties of 4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide?
4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide has a molecular weight of 520.68 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide is sourced from PubChem (CID 12005792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).