N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide

C24H27Cl2N3O5S2 — CID 43963028

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide
SMILESCOc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C24H27Cl2N3O5S2/c1-33-20-9-8-19(26)23-22(20)27-24(35-23)29(11-10-28-12-14-34-15-13-28)21(30)3-2-16-36(31,32)18-6-4-17(25)5-7-18/h4-9H,2-3,10-16H2,1H3
InChIKeyQZBZODSBVRIMPD-UHFFFAOYSA-N
MW572.54 g/mol
LogP4.53
Rot. Bonds10

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide (PubChem CID 43963028) has the molecular formula C24H27Cl2N3O5S2 and a molecular weight of 572.54 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide
PubChem CID43963028
Molecular FormulaC24H27Cl2N3O5S2
Molecular Weight572.54 g/mol
Exact Mass571.08
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide
SMILESCOc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12
InChIInChI=1S/C24H27Cl2N3O5S2/c1-33-20-9-8-19(26)23-22(20)27-24(35-23)29(11-10-28-12-14-34-15-13-28)21(30)3-2-16-36(31,32)18-6-4-17(25)5-7-18/h4-9H,2-3,10-16H2,1H3
InChIKeyQZBZODSBVRIMPD-UHFFFAOYSA-N
XLogP4.53
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
CID 44932379
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44932383
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)butanamide
CID 43965527
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)butanamide
CID 43963021
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide
CID 43995004
4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
CID 44947598
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenoxy)-N-(2-morpholin-4-ylethyl)acetamide
CID 43997633
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3,4-difluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 43997087
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylphenyl)sulfonylbutanamide;hydrochloride
CID 44928939
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)acetamide
CID 43997717
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(4-ethoxyphenyl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44991482
2-(1,3-benzodioxol-5-yl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
CID 44917768

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide (CID 43963028) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide is COc1ccc(Cl)c2sc(N(CCN3CCOCC3)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide?
The InChIKey is QZBZODSBVRIMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O5S2/c1-33-20-9-8-19(26)23-22(20)27-24(35-23)29(11-10-28-12-14-34-15-13-28)21(30)3-2-16-36(31,32)18-6-4-17(25)5-7-18/h4-9H,2-3,10-16H2,1H3.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide has a molecular weight of 572.54 g/mol, XLogP of 4.53, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(2-morpholin-4-ylethyl)butanamide is sourced from PubChem (CID 43963028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).