N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide

C25H22ClN3O5S2 — CID 4851898

IUPACN-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)N(c2cccc(Cl)c2)c2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C25H22ClN3O5S2/c1-33-21-10-9-17(15-23(21)36(31,32)28-11-13-34-14-12-28)24(30)29(19-6-4-5-18(26)16-19)25-27-20-7-2-3-8-22(20)35-25/h2-10,15-16H,11-14H2,1H3
InChIKeyMXSAKFOCUVEMAC-UHFFFAOYSA-N
MW544.05 g/mol
LogP4.96
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide

N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 4851898) has the molecular formula C25H22ClN3O5S2 and a molecular weight of 544.05 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide
PubChem CID4851898
Molecular FormulaC25H22ClN3O5S2
Molecular Weight544.05 g/mol
Exact Mass543.07
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)N(c2cccc(Cl)c2)c2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C25H22ClN3O5S2/c1-33-21-10-9-17(15-23(21)36(31,32)28-11-13-34-14-12-28)24(30)29(19-6-4-5-18(26)16-19)25-27-20-7-2-3-8-22(20)35-25/h2-10,15-16H,11-14H2,1H3
InChIKeyMXSAKFOCUVEMAC-UHFFFAOYSA-N
XLogP4.96
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.05
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide with MolForge

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(4-fluorophenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 2555158
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 34464156
N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-2-(2-methoxyphenoxy)acetamide
CID 2526399
4-[5-[2-(1,3-benzothiazol-2-yl)ethenyl]-2-methoxyphenyl]sulfonylmorpholine
CID 2988638
4-(5-chloro-2-methoxyphenyl)sulfonylmorpholine
CID 5201304
N-[(5-chlorothiophen-2-yl)methyl]-4-methoxy-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 17433061
4-methoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 43060653
N-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2634004
N-(1,3-benzothiazol-2-yl)-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37494431
N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-3-methylthiophene-2-carboxamide
CID 8891857
N-benzyl-4-methoxy-N-(4-methylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 24979784
2-[ethyl-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)amino]acetic acid
CID 119206282

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide (CID 4851898) is N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide is COc1ccc(C(=O)N(c2cccc(Cl)c2)c2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is MXSAKFOCUVEMAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5S2/c1-33-21-10-9-17(15-23(21)36(31,32)28-11-13-34-14-12-28)24(30)29(19-6-4-5-18(26)16-19)25-27-20-7-2-3-8-22(20)35-25/h2-10,15-16H,11-14H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide?
N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 544.05 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)-4-methoxy-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 4851898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).