N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide

C29H33N5O5S2 — CID 121044302

IUPACN-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCOc1ccc2sc(N3CCN(CCNC(=O)c4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4)CC3)nc2c1OC
InChIInChI=1S/C29H33N5O5S2/c1-20-4-10-23(11-5-20)41(36,37)32-22-8-6-21(7-9-22)28(35)30-14-15-33-16-18-34(19-17-33)29-31-26-25(40-29)13-12-24(38-2)27(26)39-3/h4-13,32H,14-19H2,1-3H3,(H,30,35)
InChIKeyXMXLCHBTEKRIRO-UHFFFAOYSA-N
MW595.75 g/mol
LogP3.97
Rot. Bonds10

About N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide

N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 121044302) has the molecular formula C29H33N5O5S2 and a molecular weight of 595.75 g/mol. Its IUPAC name is N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID121044302
Molecular FormulaC29H33N5O5S2
Molecular Weight595.75 g/mol
Exact Mass595.19
IUPAC NameN-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCOc1ccc2sc(N3CCN(CCNC(=O)c4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4)CC3)nc2c1OC
InChIInChI=1S/C29H33N5O5S2/c1-20-4-10-23(11-5-20)41(36,37)32-22-8-6-21(7-9-22)28(35)30-14-15-33-16-18-34(19-17-33)29-31-26-25(40-29)13-12-24(38-2)27(26)39-3/h4-13,32H,14-19H2,1-3H3,(H,30,35)
InChIKeyXMXLCHBTEKRIRO-UHFFFAOYSA-N
XLogP3.97
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.75
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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]-3-[(4-methylphenyl)sulfonylamino]benzamide
CID 121042681
N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-chlorophenyl)sulfonylamino]benzamide
CID 121045160
N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045570
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-(4,6-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044292
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-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]-2-[(4-fluorophenyl)sulfonylamino]benzamide
CID 121041030
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-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121041880
N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045556

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 121044302) is N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is COc1ccc2sc(N3CCN(CCNC(=O)c4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4)CC3)nc2c1OC.
What is the InChIKey of N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is XMXLCHBTEKRIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O5S2/c1-20-4-10-23(11-5-20)41(36,37)32-22-8-6-21(7-9-22)28(35)30-14-15-33-16-18-34(19-17-33)29-31-26-25(40-29)13-12-24(38-2)27(26)39-3/h4-13,32H,14-19H2,1-3H3,(H,30,35).
What are the key properties of N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 595.75 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4,5-dimethoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121044302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).