N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride

C27H29Cl2N5O3S2 — CID 121042646

IUPACN-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCN3CCN(c4nc5ccc(Cl)cc5s4)CC3)c2)cc1.Cl
InChIInChI=1S/C27H28ClN5O3S2.ClH/c1-19-5-8-23(9-6-19)38(35,36)31-22-4-2-3-20(17-22)26(34)29-11-12-32-13-15-33(16-14-32)27-30-24-10-7-21(28)18-25(24)37-27;/h2-10,17-18,31H,11-16H2,1H3,(H,29,34);1H
InChIKeyVYOYCJKLRKSMML-UHFFFAOYSA-N
MW606.60 g/mol
LogP5.03
Rot. Bonds8

About N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride

N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride (PubChem CID 121042646) has the molecular formula C27H29Cl2N5O3S2 and a molecular weight of 606.60 g/mol. Its IUPAC name is N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
PubChem CID121042646
Molecular FormulaC27H29Cl2N5O3S2
Molecular Weight606.60 g/mol
Exact Mass605.11
IUPAC NameN-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCN3CCN(c4nc5ccc(Cl)cc5s4)CC3)c2)cc1.Cl
InChIInChI=1S/C27H28ClN5O3S2.ClH/c1-19-5-8-23(9-6-19)38(35,36)31-22-4-2-3-20(17-22)26(34)29-11-12-32-13-15-33(16-14-32)27-30-24-10-7-21(28)18-25(24)37-27;/h2-10,17-18,31H,11-16H2,1H3,(H,29,34);1H
InChIKeyVYOYCJKLRKSMML-UHFFFAOYSA-N
XLogP5.03
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.60
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042647
3-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121043097
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride
CID 121043515
N-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 121042642
3-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121043106
N-[2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide;hydrochloride
CID 121042238
N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 121044269
3-(benzenesulfonamido)-N-[2-[4-(6-nitro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121041850
4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121045125
4-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121044659
N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042681
N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride
CID 121043537

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?
The IUPAC name of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride (CID 121042646) is N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride.
What is the SMILES notation for N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?
The canonical SMILES for N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride is Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCN3CCN(c4nc5ccc(Cl)cc5s4)CC3)c2)cc1.Cl.
What is the InChIKey of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?
The InChIKey is VYOYCJKLRKSMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O3S2.ClH/c1-19-5-8-23(9-6-19)38(35,36)31-22-4-2-3-20(17-22)26(34)29-11-12-32-13-15-33(16-14-32)27-30-24-10-7-21(28)18-25(24)37-27;/h2-10,17-18,31H,11-16H2,1H3,(H,29,34);1H.
What are the key properties of N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride?
N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride has a molecular weight of 606.60 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(6-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride is sourced from PubChem (CID 121042646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).