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

C28H30N4O4S2 — CID 43981833

IUPACN-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(OC)cccc4s3)CC2)cc1
InChIInChI=1S/C28H30N4O4S2/c1-3-32(20-21-8-5-4-6-9-21)38(34,35)23-14-12-22(13-15-23)27(33)30-16-18-31(19-17-30)28-29-26-24(36-2)10-7-11-25(26)37-28/h4-15H,3,16-20H2,1-2H3
InChIKeyVGWGDGZKOVXRHN-UHFFFAOYSA-N
MW550.71 g/mol
LogP4.48
Rot. Bonds8

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

N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 43981833) has the molecular formula C28H30N4O4S2 and a molecular weight of 550.71 g/mol. Its IUPAC name is N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
PubChem CID43981833
Molecular FormulaC28H30N4O4S2
Molecular Weight550.71 g/mol
Exact Mass550.17
IUPAC NameN-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(OC)cccc4s3)CC2)cc1
InChIInChI=1S/C28H30N4O4S2/c1-3-32(20-21-8-5-4-6-9-21)38(34,35)23-14-12-22(13-15-23)27(33)30-16-18-31(19-17-30)28-29-26-24(36-2)10-7-11-25(26)37-28/h4-15H,3,16-20H2,1-2H3
InChIKeyVGWGDGZKOVXRHN-UHFFFAOYSA-N
XLogP4.48
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide
CID 12005792
4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-bis(prop-2-enyl)benzenesulfonamide
CID 41116102
N-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 43981987
N-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 43982035
N-butyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 41116133
N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 41116727
[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 41116057
4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 43982079
N,N-dibutyl-4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 43982071
4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide
CID 41116271
4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930301
[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-phenylmethanone
CID 7539422

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide (CID 43981833) is N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(OC)cccc4s3)CC2)cc1.
What is the InChIKey of N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is VGWGDGZKOVXRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S2/c1-3-32(20-21-8-5-4-6-9-21)38(34,35)23-14-12-22(13-15-23)27(33)30-16-18-31(19-17-30)28-29-26-24(36-2)10-7-11-25(26)37-28/h4-15H,3,16-20H2,1-2H3.
What are the key properties of N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide?
N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 550.71 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-4-[4-(4-methoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 43981833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).