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

C25H23ClN4O3S2 — CID 43981707

IUPACN-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1
InChIInChI=1S/C25H23ClN4O3S2/c1-17-6-9-19(10-7-17)35(32,33)28-21-5-3-2-4-20(21)24(31)29-12-14-30(15-13-29)25-27-22-11-8-18(26)16-23(22)34-25/h2-11,16,28H,12-15H2,1H3
InChIKeyBCAZQKJUYDNJDU-UHFFFAOYSA-N
MW527.07 g/mol
LogP5.02
Rot. Bonds5

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

N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 43981707) has the molecular formula C25H23ClN4O3S2 and a molecular weight of 527.07 g/mol. Its IUPAC name is N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID43981707
Molecular FormulaC25H23ClN4O3S2
Molecular Weight527.07 g/mol
Exact Mass526.09
IUPAC NameN-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1
InChIInChI=1S/C25H23ClN4O3S2/c1-17-6-9-19(10-7-17)35(32,33)28-21-5-3-2-4-20(21)24(31)29-12-14-30(15-13-29)25-27-22-11-8-18(26)16-23(22)34-25/h2-11,16,28H,12-15H2,1H3
InChIKeyBCAZQKJUYDNJDU-UHFFFAOYSA-N
XLogP5.02
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.07
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]benzenesulfonamide
CID 44898466
N-[2-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 2967350
N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 43982064
[4-(6-chloro-1,3-benzothiazol-2-yl)-1,4-diazepan-1-yl]-(4-methylphenyl)methanone
CID 2747131
N-[3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide
CID 44898453
(2-chlorophenyl)-[4-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 25320245
N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 121038937
potassium;N-[2-[4-(6-bromo-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]pyridine-2-sulfonamide;hydride
CID 173307673
2-(benzenesulfonamido)-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121040780
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042647
4-chloro-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 2989258
N-[4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-chlorobenzenesulfonamide
CID 44898462

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide (CID 43981707) is N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N2CCN(c3nc4ccc(Cl)cc4s3)CC2)cc1.
What is the InChIKey of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is BCAZQKJUYDNJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3S2/c1-17-6-9-19(10-7-17)35(32,33)28-21-5-3-2-4-20(21)24(31)29-12-14-30(15-13-29)25-27-22-11-8-18(26)16-23(22)34-25/h2-11,16,28H,12-15H2,1H3.
What are the key properties of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide?
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 527.07 g/mol, XLogP of 5.02, 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-chloro-1,3-benzothiazol-2-yl)piperazine-1-carbonyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 43981707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).