N-[4-[4-[3-(4-oxo-3H-1,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenyl]methanesulfonamide

C22H28N4O3S2 — CID 90965145

IUPACN-[4-[4-[3-(4-oxo-3H-1,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(N2CCN(CCCN3CC(=O)c4ccccc4S3)CC2)cc1
InChIInChI=1S/C22H28N4O3S2/c1-31(28,29)23-18-7-9-19(10-8-18)25-15-13-24(14-16-25)11-4-12-26-17-21(27)20-5-2-3-6-22(20)30-26/h2-3,5-10,23H,4,11-17H2,1H3
InChIKeyGKOIQGAQMJEERN-UHFFFAOYSA-N
MW460.63 g/mol
LogP2.78
Rot. Bonds7

About N-[4-[4-[3-(4-oxo-3H-1,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenyl]methanesulfonamide

N-[4-[4-[3-(4-oxo-3H-1,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenyl]methanesulfonamide (PubChem CID 90965145) has the molecular formula C22H28N4O3S2 and a molecular weight of 460.63 g/mol. Its IUPAC name is N-[4-[4-[3-(4-oxo-3H-1,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[3-(4-oxo-3H-1,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenyl]methanesulfonamide
PubChem CID90965145
Molecular FormulaC22H28N4O3S2
Molecular Weight460.63 g/mol
Exact Mass460.16
IUPAC NameN-[4-[4-[3-(4-oxo-3H-1,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(N2CCN(CCCN3CC(=O)c4ccccc4S3)CC2)cc1
InChIInChI=1S/C22H28N4O3S2/c1-31(28,29)23-18-7-9-19(10-8-18)25-15-13-24(14-16-25)11-4-12-26-17-21(27)20-5-2-3-6-22(20)30-26/h2-3,5-10,23H,4,11-17H2,1H3
InChIKeyGKOIQGAQMJEERN-UHFFFAOYSA-N
XLogP2.78
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3H-1,2-benzothiazin-4-one
CID 57158735
2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one
CID 57085480
N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide
CID 3070132
N-[4-[4-[(5-phenylfuran-2-yl)methyl]piperazin-1-yl]phenyl]methanesulfonamide
CID 22762680
N-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]methanesulfonamide
CID 15735407
N-[4-(4-propylpiperazin-1-yl)phenyl]thiophene-2-sulfonamide
CID 112502661
5-methoxy-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3H-1,2-benzothiazin-4-one
CID 57218486
1-(2-methylsulfonylethyl)-4-phenylpiperazine
CID 70946596
4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butanamide
CID 68546178
1-(2-methylphenyl)-N-[4-(4-propylpiperazin-1-yl)phenyl]methanesulfonamide
CID 112502667
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-5-methoxy-3,4-dihydro-1,2-benzothiazine
CID 57207443
2-amino-3-[3-[4-(4-methylphenyl)piperazin-1-yl]propylamino]naphthalene-1,4-dione
CID 143764711

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(4-oxo-3H-1,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[3-(4-oxo-3H-1,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenyl]methanesulfonamide (CID 90965145) is N-[4-[4-[3-(4-oxo-3H-1,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[3-(4-oxo-3H-1,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[3-(4-oxo-3H-1,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(N2CCN(CCCN3CC(=O)c4ccccc4S3)CC2)cc1.
What is the InChIKey of N-[4-[4-[3-(4-oxo-3H-1,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenyl]methanesulfonamide?
The InChIKey is GKOIQGAQMJEERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S2/c1-31(28,29)23-18-7-9-19(10-8-18)25-15-13-24(14-16-25)11-4-12-26-17-21(27)20-5-2-3-6-22(20)30-26/h2-3,5-10,23H,4,11-17H2,1H3.
What are the key properties of N-[4-[4-[3-(4-oxo-3H-1,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenyl]methanesulfonamide?
N-[4-[4-[3-(4-oxo-3H-1,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenyl]methanesulfonamide has a molecular weight of 460.63 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(4-oxo-3H-1,2-benzothiazin-2-yl)propyl]piperazin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 90965145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).