1-(4-chlorophenyl)-N-[3-(cyclohexylamino)propyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide

C26H30ClN5O3S — CID 3067601

IUPAC1-(4-chlorophenyl)-N-[3-(cyclohexylamino)propyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
SMILESCN1c2c(C(=O)NCCCNC3CCCCC3)nn(-c3ccc(Cl)cc3)c2-c2ccccc2S1(=O)=O
InChIInChI=1S/C26H30ClN5O3S/c1-31-25-23(26(33)29-17-7-16-28-19-8-3-2-4-9-19)30-32(20-14-12-18(27)13-15-20)24(25)21-10-5-6-11-22(21)36(31,34)35/h5-6,10-15,19,28H,2-4,7-9,16-17H2,1H3,(H,29,33)
InChIKeyJEJCFAJLDLYJAN-UHFFFAOYSA-N
MW528.08 g/mol
LogP4.37
Rot. Bonds7

About 1-(4-chlorophenyl)-N-[3-(cyclohexylamino)propyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide

1-(4-chlorophenyl)-N-[3-(cyclohexylamino)propyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide (PubChem CID 3067601) has the molecular formula C26H30ClN5O3S and a molecular weight of 528.08 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[3-(cyclohexylamino)propyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[3-(cyclohexylamino)propyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
PubChem CID3067601
Molecular FormulaC26H30ClN5O3S
Molecular Weight528.08 g/mol
Exact Mass527.18
IUPAC Name1-(4-chlorophenyl)-N-[3-(cyclohexylamino)propyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
SMILESCN1c2c(C(=O)NCCCNC3CCCCC3)nn(-c3ccc(Cl)cc3)c2-c2ccccc2S1(=O)=O
InChIInChI=1S/C26H30ClN5O3S/c1-31-25-23(26(33)29-17-7-16-28-19-8-3-2-4-9-19)30-32(20-14-12-18(27)13-15-20)24(25)21-10-5-6-11-22(21)36(31,34)35/h5-6,10-15,19,28H,2-4,7-9,16-17H2,1H3,(H,29,33)
InChIKeyJEJCFAJLDLYJAN-UHFFFAOYSA-N
XLogP4.37
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.08
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-ethylsulfonylpiperidin-4-yl)-4-methylpyrazole-3-carboxamide
CID 127027671
N-[1-(benzenesulfonyl)piperidin-4-yl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 127027989
4-[(4-chlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethylbutan-2-yl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 170553534
[4-(4-Chlorophenyl)-1-piperazinyl](1-methyl-5,5-dioxido-1,4-dihydrothiochromeno[4,3-C]pyrazol-3-YL)methanone
CID 16017790
1-(3-fluorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
CID 71600240
1-(2-fluorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
CID 71600241
1-(4-fluorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
CID 71600242
1-(3-aminophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
CID 71600391
N-[4-(methanesulfonamido)phenyl]-1-(4-nitrophenyl)-5,5-dioxo-4H-pyrazolo[4,5-c][1,2]benzothiazine-3-carboxamide
CID 71716955
1-(3-fluorophenyl)-4-methyl-5,5-dioxo-N-phenyl-pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
CID 86578425
1-(3-chlorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
CID 86578575
1-(4-chlorophenyl)-N-[4-(methanesulfonamido)phenyl]-4-methyl-5,5-dioxo-pyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide
CID 86578576

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[3-(cyclohexylamino)propyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[3-(cyclohexylamino)propyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide (CID 3067601) is 1-(4-chlorophenyl)-N-[3-(cyclohexylamino)propyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[3-(cyclohexylamino)propyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[3-(cyclohexylamino)propyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide is CN1c2c(C(=O)NCCCNC3CCCCC3)nn(-c3ccc(Cl)cc3)c2-c2ccccc2S1(=O)=O.
What is the InChIKey of 1-(4-chlorophenyl)-N-[3-(cyclohexylamino)propyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
The InChIKey is JEJCFAJLDLYJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN5O3S/c1-31-25-23(26(33)29-17-7-16-28-19-8-3-2-4-9-19)30-32(20-14-12-18(27)13-15-20)24(25)21-10-5-6-11-22(21)36(31,34)35/h5-6,10-15,19,28H,2-4,7-9,16-17H2,1H3,(H,29,33).
What are the key properties of 1-(4-chlorophenyl)-N-[3-(cyclohexylamino)propyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide?
1-(4-chlorophenyl)-N-[3-(cyclohexylamino)propyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide has a molecular weight of 528.08 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[3-(cyclohexylamino)propyl]-4-methyl-5,5-dioxopyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide is sourced from PubChem (CID 3067601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).