2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide

C29H31ClN4O5S2 — CID 57488924

IUPAC2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide
SMILESCN(C(=O)Cn1c(=O)sc2ccc(Cl)cc21)C(CN1CCOCC1)c1ccc(-c2ccccc2NS(C)(=O)=O)cc1
InChIInChI=1S/C29H31ClN4O5S2/c1-32(28(35)19-34-25-17-22(30)11-12-27(25)40-29(34)36)26(18-33-13-15-39-16-14-33)21-9-7-20(8-10-21)23-5-3-4-6-24(23)31-41(2,37)38/h3-12,17,26,31H,13-16,18-19H2,1-2H3
InChIKeyFLBUFYOAQRGQFE-UHFFFAOYSA-N
MW615.18 g/mol
LogP4.29
Rot. Bonds9

About 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide

2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide (PubChem CID 57488924) has the molecular formula C29H31ClN4O5S2 and a molecular weight of 615.18 g/mol. Its IUPAC name is 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide
PubChem CID57488924
Molecular FormulaC29H31ClN4O5S2
Molecular Weight615.18 g/mol
Exact Mass614.14
IUPAC Name2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide
SMILESCN(C(=O)Cn1c(=O)sc2ccc(Cl)cc21)C(CN1CCOCC1)c1ccc(-c2ccccc2NS(C)(=O)=O)cc1
InChIInChI=1S/C29H31ClN4O5S2/c1-32(28(35)19-34-25-17-22(30)11-12-27(25)40-29(34)36)26(18-33-13-15-39-16-14-33)21-9-7-20(8-10-21)23-5-3-4-6-24(23)31-41(2,37)38/h3-12,17,26,31H,13-16,18-19H2,1-2H3
InChIKeyFLBUFYOAQRGQFE-UHFFFAOYSA-N
XLogP4.29
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.18
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide?
The IUPAC name of 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide (CID 57488924) is 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide.
What is the SMILES notation for 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide?
The canonical SMILES for 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide is CN(C(=O)Cn1c(=O)sc2ccc(Cl)cc21)C(CN1CCOCC1)c1ccc(-c2ccccc2NS(C)(=O)=O)cc1.
What is the InChIKey of 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide?
The InChIKey is FLBUFYOAQRGQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O5S2/c1-32(28(35)19-34-25-17-22(30)11-12-27(25)40-29(34)36)26(18-33-13-15-39-16-14-33)21-9-7-20(8-10-21)23-5-3-4-6-24(23)31-41(2,37)38/h3-12,17,26,31H,13-16,18-19H2,1-2H3.
What are the key properties of 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide?
2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide has a molecular weight of 615.18 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-[1-[4-[2-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide is sourced from PubChem (CID 57488924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).