N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide

C28H30FN5O3S2 — CID 121044690

IUPACN-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESCc1cc(C)c2sc(N3CCN(CCNC(=O)c4ccc(NS(=O)(=O)c5ccc(F)cc5)cc4)CC3)nc2c1
InChIInChI=1S/C28H30FN5O3S2/c1-19-17-20(2)26-25(18-19)31-28(38-26)34-15-13-33(14-16-34)12-11-30-27(35)21-3-7-23(8-4-21)32-39(36,37)24-9-5-22(29)6-10-24/h3-10,17-18,32H,11-16H2,1-2H3,(H,30,35)
InChIKeyVXKLXDLTNROWKP-UHFFFAOYSA-N
MW567.71 g/mol
LogP4.41
Rot. Bonds8

About N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide

N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide (PubChem CID 121044690) has the molecular formula C28H30FN5O3S2 and a molecular weight of 567.71 g/mol. Its IUPAC name is N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
PubChem CID121044690
Molecular FormulaC28H30FN5O3S2
Molecular Weight567.71 g/mol
Exact Mass567.18
IUPAC NameN-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide
SMILESCc1cc(C)c2sc(N3CCN(CCNC(=O)c4ccc(NS(=O)(=O)c5ccc(F)cc5)cc4)CC3)nc2c1
InChIInChI=1S/C28H30FN5O3S2/c1-19-17-20(2)26-25(18-19)31-28(38-26)34-15-13-33(14-16-34)12-11-30-27(35)21-3-7-23(8-4-21)32-39(36,37)24-9-5-22(29)6-10-24/h3-10,17-18,32H,11-16H2,1-2H3,(H,30,35)
InChIKeyVXKLXDLTNROWKP-UHFFFAOYSA-N
XLogP4.41
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.71
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045556
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-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 121044269
N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-[(4-methoxyphenyl)sulfonylamino]benzamide;hydrochloride
CID 121043537
N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044292
4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121045125
3-[(4-fluorophenyl)sulfonylamino]-N-[2-[4-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121042274
N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044278
N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045562
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-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045552
N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044302

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The IUPAC name of N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide (CID 121044690) is N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide is Cc1cc(C)c2sc(N3CCN(CCNC(=O)c4ccc(NS(=O)(=O)c5ccc(F)cc5)cc4)CC3)nc2c1.
What is the InChIKey of N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide?
The InChIKey is VXKLXDLTNROWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O3S2/c1-19-17-20(2)26-25(18-19)31-28(38-26)34-15-13-33(14-16-34)12-11-30-27(35)21-3-7-23(8-4-21)32-39(36,37)24-9-5-22(29)6-10-24/h3-10,17-18,32H,11-16H2,1-2H3,(H,30,35).
What are the key properties of N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide?
N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide has a molecular weight of 567.71 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-fluorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121044690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).