N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide

C19H20N2O5S2 — CID 92505255

IUPACN-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
SMILESCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2
InChIInChI=1S/C19H20N2O5S2/c1-12-19(23)21-15-11-13(7-8-17(15)27-12)28(24,25)10-9-18(22)20-14-5-3-4-6-16(14)26-2/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyZQZNMFVQOMPZTO-LBPRGKRZSA-N
MW420.51 g/mol
LogP2.93
Rot. Bonds6

About N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide

N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide (PubChem CID 92505255) has the molecular formula C19H20N2O5S2 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
PubChem CID92505255
Molecular FormulaC19H20N2O5S2
Molecular Weight420.51 g/mol
Exact Mass420.08
IUPAC NameN-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
SMILESCOc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2
InChIInChI=1S/C19H20N2O5S2/c1-12-19(23)21-15-11-13(7-8-17(15)27-12)28(24,25)10-9-18(22)20-14-5-3-4-6-16(14)26-2/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)(H,21,23)/t12-/m0/s1
InChIKeyZQZNMFVQOMPZTO-LBPRGKRZSA-N
XLogP2.93
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide
CID 92686821
N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551819
N-(3,4-dimethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551778
N-(3-chlorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551731
N-(4-ethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551747
N-(3-ethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551794
(2R)-N-(2-methoxyphenyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 41176183
N-(2,4-dimethoxyphenyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122134
N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090173
N-(3-chloro-4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551805
N-(3,5-dimethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 20902890
N-(2-ethoxyphenyl)-3-[(2-ethyl-3-oxo-4H-1,4-benzothiazin-7-yl)sulfonyl]propanamide
CID 126459538

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide?
The IUPAC name of N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide (CID 92505255) is N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide.
What is the SMILES notation for N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide?
The canonical SMILES for N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide is COc1ccccc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)S2.
What is the InChIKey of N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide?
The InChIKey is ZQZNMFVQOMPZTO-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20N2O5S2/c1-12-19(23)21-15-11-13(7-8-17(15)27-12)28(24,25)10-9-18(22)20-14-5-3-4-6-16(14)26-2/h3-8,11-12H,9-10H2,1-2H3,(H,20,22)(H,21,23)/t12-/m0/s1.
What are the key properties of N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide?
N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide has a molecular weight of 420.51 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-3-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]sulfonyl]propanamide is sourced from PubChem (CID 92505255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).