N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide

C21H28N6O5S3 — CID 56612445

IUPACN-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide
SMILESCS(=O)(=O)N(c1ccc2c(=O)n(CCCCN3CCN(c4ncccn4)CC3)sc2c1)S(C)(=O)=O
InChIInChI=1S/C21H28N6O5S3/c1-34(29,30)27(35(2,31)32)17-6-7-18-19(16-17)33-26(20(18)28)11-4-3-10-24-12-14-25(15-13-24)21-22-8-5-9-23-21/h5-9,16H,3-4,10-15H2,1-2H3
InChIKeyKPIAYBBTRWQUHR-UHFFFAOYSA-N
MW540.69 g/mol
LogP1.18
Rot. Bonds9

About N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide

N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide (PubChem CID 56612445) has the molecular formula C21H28N6O5S3 and a molecular weight of 540.69 g/mol. Its IUPAC name is N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide
PubChem CID56612445
Molecular FormulaC21H28N6O5S3
Molecular Weight540.69 g/mol
Exact Mass540.13
IUPAC NameN-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide
SMILESCS(=O)(=O)N(c1ccc2c(=O)n(CCCCN3CCN(c4ncccn4)CC3)sc2c1)S(C)(=O)=O
InChIInChI=1S/C21H28N6O5S3/c1-34(29,30)27(35(2,31)32)17-6-7-18-19(16-17)33-26(20(18)28)11-4-3-10-24-12-14-25(15-13-24)21-22-8-5-9-23-21/h5-9,16H,3-4,10-15H2,1-2H3
InChIKeyKPIAYBBTRWQUHR-UHFFFAOYSA-N
XLogP1.18
TPSA125.78 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide?
The IUPAC name of N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide (CID 56612445) is N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide.
What is the SMILES notation for N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide?
The canonical SMILES for N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide is CS(=O)(=O)N(c1ccc2c(=O)n(CCCCN3CCN(c4ncccn4)CC3)sc2c1)S(C)(=O)=O.
What is the InChIKey of N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide?
The InChIKey is KPIAYBBTRWQUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O5S3/c1-34(29,30)27(35(2,31)32)17-6-7-18-19(16-17)33-26(20(18)28)11-4-3-10-24-12-14-25(15-13-24)21-22-8-5-9-23-21/h5-9,16H,3-4,10-15H2,1-2H3.
What are the key properties of N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide?
N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide has a molecular weight of 540.69 g/mol, XLogP of 1.18, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide is sourced from PubChem (CID 56612445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).