N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

C25H24N4O3S2 — CID 44898466

IUPACN-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCc1ccc2nc(N3CCN(C(=O)c4ccccc4NS(=O)(=O)c4ccccc4)CC3)sc2c1
InChIInChI=1S/C25H24N4O3S2/c1-18-11-12-22-23(17-18)33-25(26-22)29-15-13-28(14-16-29)24(30)20-9-5-6-10-21(20)27-34(31,32)19-7-3-2-4-8-19/h2-12,17,27H,13-16H2,1H3
InChIKeyNMRYMYPLCDKTIA-UHFFFAOYSA-N
MW492.63 g/mol
LogP4.37
Rot. Bonds5

About N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide

N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (PubChem CID 44898466) has the molecular formula C25H24N4O3S2 and a molecular weight of 492.63 g/mol. Its IUPAC name is N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
PubChem CID44898466
Molecular FormulaC25H24N4O3S2
Molecular Weight492.63 g/mol
Exact Mass492.13
IUPAC NameN-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
SMILESCc1ccc2nc(N3CCN(C(=O)c4ccccc4NS(=O)(=O)c4ccccc4)CC3)sc2c1
InChIInChI=1S/C25H24N4O3S2/c1-18-11-12-22-23(17-18)33-25(26-22)29-15-13-28(14-16-29)24(30)20-9-5-6-10-21(20)27-34(31,32)19-7-3-2-4-8-19/h2-12,17,27H,13-16H2,1H3
InChIKeyNMRYMYPLCDKTIA-UHFFFAOYSA-N
XLogP4.37
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 43981707
2-(benzenesulfonamido)-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121040780
N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 43982064
2-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121041478
potassium;N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyridine-2-sulfonamide;hydride
CID 173307673
N-[3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 44898453
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 121038937
(2-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320245
[4-(azepan-1-ylsulfonyl)phenyl]-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16830075
(2-chlorophenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538906
cyclohexyl-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 18575569
N-[2-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 2967350

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide (CID 44898466) is N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is Cc1ccc2nc(N3CCN(C(=O)c4ccccc4NS(=O)(=O)c4ccccc4)CC3)sc2c1.
What is the InChIKey of N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
The InChIKey is NMRYMYPLCDKTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S2/c1-18-11-12-22-23(17-18)33-25(26-22)29-15-13-28(14-16-29)24(30)20-9-5-6-10-21(20)27-34(31,32)19-7-3-2-4-8-19/h2-12,17,27H,13-16H2,1H3.
What are the key properties of N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide?
N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide has a molecular weight of 492.63 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 44898466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).