N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-chlorophenyl)sulfonylamino]benzamide

C27H27Cl2N5O4S2 — CID 121045160

IUPACN-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-chlorophenyl)sulfonylamino]benzamide
SMILESCOc1c(Cl)ccc2sc(N3CCN(CCNC(=O)c4ccc(NS(=O)(=O)c5ccc(Cl)cc5)cc4)CC3)nc12
InChIInChI=1S/C27H27Cl2N5O4S2/c1-38-25-22(29)10-11-23-24(25)31-27(39-23)34-16-14-33(15-17-34)13-12-30-26(35)18-2-6-20(7-3-18)32-40(36,37)21-8-4-19(28)5-9-21/h2-11,32H,12-17H2,1H3,(H,30,35)
InChIKeyUUYBNSXAEJUOGR-UHFFFAOYSA-N
MW620.58 g/mol
LogP4.96
Rot. Bonds9

About N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-chlorophenyl)sulfonylamino]benzamide

N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-chlorophenyl)sulfonylamino]benzamide (PubChem CID 121045160) has the molecular formula C27H27Cl2N5O4S2 and a molecular weight of 620.58 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-chlorophenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-chlorophenyl)sulfonylamino]benzamide
PubChem CID121045160
Molecular FormulaC27H27Cl2N5O4S2
Molecular Weight620.58 g/mol
Exact Mass619.09
IUPAC NameN-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-chlorophenyl)sulfonylamino]benzamide
SMILESCOc1c(Cl)ccc2sc(N3CCN(CCNC(=O)c4ccc(NS(=O)(=O)c5ccc(Cl)cc5)cc4)CC3)nc12
InChIInChI=1S/C27H27Cl2N5O4S2/c1-38-25-22(29)10-11-23-24(25)31-27(39-23)34-16-14-33(15-17-34)13-12-30-26(35)18-2-6-20(7-3-18)32-40(36,37)21-8-4-19(28)5-9-21/h2-11,32H,12-17H2,1H3,(H,30,35)
InChIKeyUUYBNSXAEJUOGR-UHFFFAOYSA-N
XLogP4.96
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.58
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045570
4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121045157
N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044302
3-(benzenesulfonamido)-N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121041880
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-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121045133
N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045552
4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121045137
N-[2-[4-(4,7-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045562
4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121045125
4-chloro-N-[2-[4-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44898843
N-[2-[4-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044292

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-chlorophenyl)sulfonylamino]benzamide?
The IUPAC name of N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-chlorophenyl)sulfonylamino]benzamide (CID 121045160) is N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-chlorophenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-chlorophenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-chlorophenyl)sulfonylamino]benzamide is COc1c(Cl)ccc2sc(N3CCN(CCNC(=O)c4ccc(NS(=O)(=O)c5ccc(Cl)cc5)cc4)CC3)nc12.
What is the InChIKey of N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-chlorophenyl)sulfonylamino]benzamide?
The InChIKey is UUYBNSXAEJUOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O4S2/c1-38-25-22(29)10-11-23-24(25)31-27(39-23)34-16-14-33(15-17-34)13-12-30-26(35)18-2-6-20(7-3-18)32-40(36,37)21-8-4-19(28)5-9-21/h2-11,32H,12-17H2,1H3,(H,30,35).
What are the key properties of N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-chlorophenyl)sulfonylamino]benzamide?
N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-chlorophenyl)sulfonylamino]benzamide has a molecular weight of 620.58 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-chlorophenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121045160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).