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

C21H23N3O4S2 — CID 162521309

IUPAC4-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)N(C)C(=O)CS3)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H23N3O4S2/c1-14-5-7-16(12-19(14)30(27,28)24-9-3-4-10-24)22-21(26)15-6-8-18-17(11-15)23(2)20(25)13-29-18/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,22,26)
InChIKeyTUNONIRQZNAJNV-UHFFFAOYSA-N
MW445.57 g/mol
LogP3.10
Rot. Bonds4

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

4-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 162521309) has the molecular formula C21H23N3O4S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 4-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID162521309
Molecular FormulaC21H23N3O4S2
Molecular Weight445.57 g/mol
Exact Mass445.11
IUPAC Name4-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1ccc(NC(=O)c2ccc3c(c2)N(C)C(=O)CS3)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C21H23N3O4S2/c1-14-5-7-16(12-19(14)30(27,28)24-9-3-4-10-24)22-21(26)15-6-8-18-17(11-15)23(2)20(25)13-29-18/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,22,26)
InChIKeyTUNONIRQZNAJNV-UHFFFAOYSA-N
XLogP3.10
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059846
2-chloro-4-[(4-methyl-3-oxo-1,4-benzothiazine-6-carbonyl)amino]benzenesulfinate
CID 162521393
3,5-dimethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 24635475
N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3963878
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3,5-difluorobenzamide
CID 3602667
N-(4-acetylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3319153
4-(dimethylamino)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 25443715
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1,3-benzodioxole-5-carboxamide
CID 71904754
N-(4-carbamoylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8885356
N-(4-chlorophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2666218
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 3541229
N-(3-acetamidophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7914517

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide (CID 162521309) is 4-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1ccc(NC(=O)c2ccc3c(c2)N(C)C(=O)CS3)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 4-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is TUNONIRQZNAJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2/c1-14-5-7-16(12-19(14)30(27,28)24-9-3-4-10-24)22-21(26)15-6-8-18-17(11-15)23(2)20(25)13-29-18/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,22,26).
What are the key properties of 4-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide?
4-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methyl-3-pyrrolidin-1-ylsulfonylphenyl)-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 162521309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).