2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone

C22H26N2O4S2 — CID 42892997

IUPAC2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCOc1ccc(C(=O)N2CCSc3ccccc32)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C22H26N2O4S2/c1-16-7-5-6-12-24(16)30(26,27)21-15-17(10-11-19(21)28-2)22(25)23-13-14-29-20-9-4-3-8-18(20)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
InChIKeyFPFDYLWWHZFGSD-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.01
Rot. Bonds4

About 2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone

2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone (PubChem CID 42892997) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
PubChem CID42892997
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone
SMILESCOc1ccc(C(=O)N2CCSc3ccccc32)cc1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C22H26N2O4S2/c1-16-7-5-6-12-24(16)30(26,27)21-15-17(10-11-19(21)28-2)22(25)23-13-14-29-20-9-4-3-8-18(20)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
InChIKeyFPFDYLWWHZFGSD-UHFFFAOYSA-N
XLogP4.01
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone with MolForge

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Related Compounds

methyl (2S)-4-[4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 51730221
2,3-dihydro-1,4-benzothiazin-4-yl-(3,4-dimethoxyphenyl)methanone
CID 51155293
(2-methoxyphenyl) 4-methoxy-3-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 8778455
phenyl 4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7984818
[1-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55469718
N-(cyclopropylmethyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43050283
2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide
CID 31920606
N-(2-ethylphenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 8839347
N'-[4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]furan-2-carbohydrazide
CID 9476438
N-(4-acetamidophenyl)-4-methoxy-3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41101385
N-(3,5-dimethoxyphenyl)-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 46651292
N-cyclohexyl-N-ethyl-4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 24632509

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone (CID 42892997) is 2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone is COc1ccc(C(=O)N2CCSc3ccccc32)cc1S(=O)(=O)N1CCCCC1C.
What is the InChIKey of 2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
The InChIKey is FPFDYLWWHZFGSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-16-7-5-6-12-24(16)30(26,27)21-15-17(10-11-19(21)28-2)22(25)23-13-14-29-20-9-4-3-8-18(20)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone?
2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone has a molecular weight of 446.59 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzothiazin-4-yl-[4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylphenyl]methanone is sourced from PubChem (CID 42892997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).