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

C25H30Cl3N3O5S2 — CID 44932379

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
SMILESCOc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12.Cl
InChIInChI=1S/C25H29Cl2N3O5S2.ClH/c1-34-21-10-9-20(27)24-23(21)28-25(36-24)30(12-3-11-29-13-15-35-16-14-29)22(31)4-2-17-37(32,33)19-7-5-18(26)6-8-19;/h5-10H,2-4,11-17H2,1H3;1H
InChIKeyHJGRWDGRGFBKPP-UHFFFAOYSA-N
MW623.02 g/mol
LogP5.34
Rot. Bonds11

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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride (PubChem CID 44932379) has the molecular formula C25H30Cl3N3O5S2 and a molecular weight of 623.02 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
PubChem CID44932379
Molecular FormulaC25H30Cl3N3O5S2
Molecular Weight623.02 g/mol
Exact Mass621.07
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride
SMILESCOc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12.Cl
InChIInChI=1S/C25H29Cl2N3O5S2.ClH/c1-34-21-10-9-20(27)24-23(21)28-25(36-24)30(12-3-11-29-13-15-35-16-14-29)22(31)4-2-17-37(32,33)19-7-5-18(26)6-8-19;/h5-10H,2-4,11-17H2,1H3;1H
InChIKeyHJGRWDGRGFBKPP-UHFFFAOYSA-N
XLogP5.34
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.02
LogP ≤ 55.34
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-(2-morpholin-4-ylethyl)butanamide
CID 43963028
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)-2-(4-methoxyphenyl)sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 44932384
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]propanamide
CID 43995004
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)-2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(3-morpholin-4-ylpropyl)acetamide;hydrochloride
CID 121046784
2,5-dichloro-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44936605
3-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 43998759
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)-N-(3-morpholin-4-ylpropyl)adamantane-1-carboxamide
CID 43999922
4-(4-chlorophenyl)sulfonyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)butanamide;hydrochloride
CID 44947598

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride (CID 44932379) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride is COc1ccc(Cl)c2sc(N(CCCN3CCOCC3)C(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)nc12.Cl.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?
The InChIKey is HJGRWDGRGFBKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O5S2.ClH/c1-34-21-10-9-20(27)24-23(21)28-25(36-24)30(12-3-11-29-13-15-35-16-14-29)22(31)4-2-17-37(32,33)19-7-5-18(26)6-8-19;/h5-10H,2-4,11-17H2,1H3;1H.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)butanamide;hydrochloride has a molecular weight of 623.02 g/mol, XLogP of 5.34, 11 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-(3-morpholin-4-ylpropyl)butanamide;hydrochloride is sourced from PubChem (CID 44932379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).