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

C28H30ClN5O5S2 — CID 121045570

IUPACN-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCN3CCN(c4nc5c(OC)c(Cl)ccc5s4)CC3)cc2)cc1
InChIInChI=1S/C28H30ClN5O5S2/c1-38-21-7-9-22(10-8-21)41(36,37)32-20-5-3-19(4-6-20)27(35)30-13-14-33-15-17-34(18-16-33)28-31-25-24(40-28)12-11-23(29)26(25)39-2/h3-12,32H,13-18H2,1-2H3,(H,30,35)
InChIKeyRVCZAQUVJWNSOY-UHFFFAOYSA-N
MW616.17 g/mol
LogP4.32
Rot. Bonds10

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

N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide (PubChem CID 121045570) has the molecular formula C28H30ClN5O5S2 and a molecular weight of 616.17 g/mol. Its IUPAC name is N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
PubChem CID121045570
Molecular FormulaC28H30ClN5O5S2
Molecular Weight616.17 g/mol
Exact Mass615.14
IUPAC NameN-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCN3CCN(c4nc5c(OC)c(Cl)ccc5s4)CC3)cc2)cc1
InChIInChI=1S/C28H30ClN5O5S2/c1-38-21-7-9-22(10-8-21)41(36,37)32-20-5-3-19(4-6-20)27(35)30-13-14-33-15-17-34(18-16-33)28-31-25-24(40-28)12-11-23(29)26(25)39-2/h3-12,32H,13-18H2,1-2H3,(H,30,35)
InChIKeyRVCZAQUVJWNSOY-UHFFFAOYSA-N
XLogP4.32
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.17
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-chlorophenyl)sulfonylamino]benzamide
CID 121045160
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
N-[2-[4-(4-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045552
3-(benzenesulfonamido)-N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121041880
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-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide;hydrochloride
CID 121041296
N-[2-[4-(5,7-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121045556
4-[(4-chlorophenyl)sulfonylamino]-N-[2-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide;hydrochloride
CID 121045133
3-[(4-methoxyphenyl)sulfonylamino]-N-[2-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 121043524
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-(4,6-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-methoxyphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide (CID 121045570) is N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)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-methoxyphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide is COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCN3CCN(c4nc5c(OC)c(Cl)ccc5s4)CC3)cc2)cc1.
What is the InChIKey of N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide?
The InChIKey is RVCZAQUVJWNSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O5S2/c1-38-21-7-9-22(10-8-21)41(36,37)32-20-5-3-19(4-6-20)27(35)30-13-14-33-15-17-34(18-16-33)28-31-25-24(40-28)12-11-23(29)26(25)39-2/h3-12,32H,13-18H2,1-2H3,(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-methoxyphenyl)sulfonylamino]benzamide?
N-[2-[4-(5-chloro-4-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide has a molecular weight of 616.17 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-methoxyphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 121045570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).