N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C20H20ClN3O4S2 — CID 162521067

IUPACN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCC1Sc2ccc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)cc2NC1=O
InChIInChI=1S/C20H20ClN3O4S2/c1-12-19(25)23-16-10-13(4-7-17(16)29-12)20(26)22-14-5-6-15(21)18(11-14)30(27,28)24-8-2-3-9-24/h4-7,10-12H,2-3,8-9H2,1H3,(H,22,26)(H,23,25)
InChIKeyQXPNWGYPKBPEGJ-UHFFFAOYSA-N
MW465.98 g/mol
LogP3.81
Rot. Bonds4

About N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide

N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 162521067) has the molecular formula C20H20ClN3O4S2 and a molecular weight of 465.98 g/mol. Its IUPAC name is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID162521067
Molecular FormulaC20H20ClN3O4S2
Molecular Weight465.98 g/mol
Exact Mass465.06
IUPAC NameN-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCC1Sc2ccc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)cc2NC1=O
InChIInChI=1S/C20H20ClN3O4S2/c1-12-19(25)23-16-10-13(4-7-17(16)29-12)20(26)22-14-5-6-15(21)18(11-14)30(27,28)24-8-2-3-9-24/h4-7,10-12H,2-3,8-9H2,1H3,(H,22,26)(H,23,25)
InChIKeyQXPNWGYPKBPEGJ-UHFFFAOYSA-N
XLogP3.81
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.98
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-3-hydroxy-2-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 170063649
N-(2-chlorophenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51148430
(2R)-N-[4-chloro-3-[methyl(propan-2-yl)sulfinamoyl]phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 162521087
2-methyl-3-oxo-N-(3-piperidin-1-ylsulfanylphenyl)-4H-1,4-benzothiazine-6-carboxamide
CID 162521097
(2S)-2-methyl-N-(3-methylphenyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 7779662
2-chloro-N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)benzamide
CID 110778816
4-chloro-N-(4-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704875
N-(4-acetamidophenyl)-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 2583012
(2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42486750
(2R)-N-[3-(dimethylsulfamoyl)phenyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 162521117
6-[4-(azepan-1-ylsulfonyl)piperazine-1-carbonyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 16602212
3-(azepan-1-ylsulfonyl)-4-chloro-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 26679596

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 162521067) is N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CC1Sc2ccc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)cc2NC1=O.
What is the InChIKey of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is QXPNWGYPKBPEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S2/c1-12-19(25)23-16-10-13(4-7-17(16)29-12)20(26)22-14-5-6-15(21)18(11-14)30(27,28)24-8-2-3-9-24/h4-7,10-12H,2-3,8-9H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 465.98 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 162521067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).