N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide

C27H28N4O5S2 — CID 43982064

IUPACN-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc2sc(N3CCN(C(=O)c4ccccc4NS(=O)(=O)c4ccc(C)cc4)CC3)nc2c1OC
InChIInChI=1S/C27H28N4O5S2/c1-18-8-10-19(11-9-18)38(33,34)29-21-7-5-4-6-20(21)26(32)30-14-16-31(17-15-30)27-28-24-23(37-27)13-12-22(35-2)25(24)36-3/h4-13,29H,14-17H2,1-3H3
InChIKeyPRAOFQUPGNFQNY-UHFFFAOYSA-N
MW552.68 g/mol
LogP4.39
Rot. Bonds7

About N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide

N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 43982064) has the molecular formula C27H28N4O5S2 and a molecular weight of 552.68 g/mol. Its IUPAC name is N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID43982064
Molecular FormulaC27H28N4O5S2
Molecular Weight552.68 g/mol
Exact Mass552.15
IUPAC NameN-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc2sc(N3CCN(C(=O)c4ccccc4NS(=O)(=O)c4ccc(C)cc4)CC3)nc2c1OC
InChIInChI=1S/C27H28N4O5S2/c1-18-8-10-19(11-9-18)38(33,34)29-21-7-5-4-6-20(21)26(32)30-14-16-31(17-15-30)27-28-24-23(37-27)13-12-22(35-2)25(24)36-3/h4-13,29H,14-17H2,1-3H3
InChIKeyPRAOFQUPGNFQNY-UHFFFAOYSA-N
XLogP4.39
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 44898466
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 43982081
N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121041030
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-iodophenyl)methanone
CID 41116919
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 43981707
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 43982050
N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044302
2-(benzenesulfonyl)-1-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 43982084
N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042681
4-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 43982079
N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide;hydrochloride
CID 121041296
[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 41116878

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide (CID 43982064) is N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide is COc1ccc2sc(N3CCN(C(=O)c4ccccc4NS(=O)(=O)c4ccc(C)cc4)CC3)nc2c1OC.
What is the InChIKey of N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is PRAOFQUPGNFQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5S2/c1-18-8-10-19(11-9-18)38(33,34)29-21-7-5-4-6-20(21)26(32)30-14-16-31(17-15-30)27-28-24-23(37-27)13-12-22(35-2)25(24)36-3/h4-13,29H,14-17H2,1-3H3.
What are the key properties of N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide?
N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 552.68 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 43982064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).