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

C21H28N6O7S3 — CID 19779618

IUPACN-methylsulfonyl-N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide
SMILESCS(=O)(=O)N(c1ccc2c(c1)S(=O)(=O)N(CCCCN1CCN(c3ncccn3)CC1)C2=O)S(C)(=O)=O
InChIInChI=1S/C21H28N6O7S3/c1-35(29,30)27(36(2,31)32)17-6-7-18-19(16-17)37(33,34)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
InChIKeyFEEYCIJDLSJUHP-UHFFFAOYSA-N
MW572.69 g/mol
LogP-0.05
Rot. Bonds9

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

N-methylsulfonyl-N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide (PubChem CID 19779618) has the molecular formula C21H28N6O7S3 and a molecular weight of 572.69 g/mol. Its IUPAC name is N-methylsulfonyl-N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide.

Molecular Properties

Compound NameN-methylsulfonyl-N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide
PubChem CID19779618
Molecular FormulaC21H28N6O7S3
Molecular Weight572.69 g/mol
Exact Mass572.12
IUPAC NameN-methylsulfonyl-N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide
SMILESCS(=O)(=O)N(c1ccc2c(c1)S(=O)(=O)N(CCCCN1CCN(c3ncccn3)CC1)C2=O)S(C)(=O)=O
InChIInChI=1S/C21H28N6O7S3/c1-35(29,30)27(36(2,31)32)17-6-7-18-19(16-17)37(33,34)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
InChIKeyFEEYCIJDLSJUHP-UHFFFAOYSA-N
XLogP-0.05
TPSA158.23 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.69
LogP ≤ 5-0.05
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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Related Compounds

N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide
CID 67842578
5-methyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one
CID 19023463
1,1-dioxo-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,2-benzothiazol-3-one
CID 19023370
N-methylsulfonyl-N-[3-oxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide
CID 56612445
5-amino-1,1-dioxo-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2-benzothiazol-3-one
CID 19023449
7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one
CID 19023460
2-[4-[4-(3-methoxy-2-pyridinyl)piperazin-1-yl]butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 59144993
N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]methanesulfonamide
CID 13318066
1,1-dioxo-2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-1,2-benzothiazol-3-one
CID 155529450
3-chloro-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 18327916
3,7-dimethyl-4-[5-(4-pyrimidin-2-ylpiperazin-1-yl)pentyl]-1,4-benzoxazepin-5-one
CID 18327958
7-bromo-4-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-2,3-dihydrothieno[3,2-f][1,4]thiazepin-5-one
CID 19881101

Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide?
The IUPAC name of N-methylsulfonyl-N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide (CID 19779618) is N-methylsulfonyl-N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide.
What is the SMILES notation for N-methylsulfonyl-N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide?
The canonical SMILES for N-methylsulfonyl-N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide is CS(=O)(=O)N(c1ccc2c(c1)S(=O)(=O)N(CCCCN1CCN(c3ncccn3)CC1)C2=O)S(C)(=O)=O.
What is the InChIKey of N-methylsulfonyl-N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide?
The InChIKey is FEEYCIJDLSJUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O7S3/c1-35(29,30)27(36(2,31)32)17-6-7-18-19(16-17)37(33,34)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-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide?
N-methylsulfonyl-N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide has a molecular weight of 572.69 g/mol, XLogP of -0.05, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-N-[1,1,3-trioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-6-yl]methanesulfonamide is sourced from PubChem (CID 19779618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).