N-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide

C28H29ClN4O3S2 — CID 43982035

IUPACN-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)cc1
InChIInChI=1S/C28H29ClN4O3S2/c1-3-33(19-21-7-5-4-6-8-21)38(35,36)23-12-10-22(11-13-23)27(34)31-15-17-32(18-16-31)28-30-25-20(2)9-14-24(29)26(25)37-28/h4-14H,3,15-19H2,1-2H3
InChIKeyOGZMBCJDPLHYGT-UHFFFAOYSA-N
MW569.15 g/mol
LogP5.43
Rot. Bonds7

About N-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide

N-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide (PubChem CID 43982035) has the molecular formula C28H29ClN4O3S2 and a molecular weight of 569.15 g/mol. Its IUPAC name is N-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
PubChem CID43982035
Molecular FormulaC28H29ClN4O3S2
Molecular Weight569.15 g/mol
Exact Mass568.14
IUPAC NameN-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide
SMILESCCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)cc1
InChIInChI=1S/C28H29ClN4O3S2/c1-3-33(19-21-7-5-4-6-8-21)38(35,36)23-12-10-22(11-13-23)27(34)31-15-17-32(18-16-31)28-30-25-20(2)9-14-24(29)26(25)37-28/h4-14H,3,15-19H2,1-2H3
InChIKeyOGZMBCJDPLHYGT-UHFFFAOYSA-N
XLogP5.43
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.15
LogP ≤ 55.43
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
4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-benzyl-N-ethylbenzenesulfonamide
CID 12005792
N,N-diethyl-4-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 41116727
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 41116848
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methanone
CID 43982023
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 41116812
N-benzyl-4-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-methylbenzenesulfonamide
CID 43981987
[4-(4,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-ethylsulfonylphenyl)methanone
CID 42524635
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)phenyl]methanone
CID 43982021
4-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N,N-dipropylbenzenesulfonamide
CID 41116271
N-benzyl-N-ethyl-4-(morpholine-4-carbonyl)benzenesulfonamide
CID 37478178
[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41116809

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide?
The IUPAC name of N-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide (CID 43982035) is N-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for N-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide is CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCN(c3nc4c(C)ccc(Cl)c4s3)CC2)cc1.
What is the InChIKey of N-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide?
The InChIKey is OGZMBCJDPLHYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3S2/c1-3-33(19-21-7-5-4-6-8-21)38(35,36)23-12-10-22(11-13-23)27(34)31-15-17-32(18-16-31)28-30-25-20(2)9-14-24(29)26(25)37-28/h4-14H,3,15-19H2,1-2H3.
What are the key properties of N-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide?
N-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide has a molecular weight of 569.15 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 43982035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).