N-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide

C31H34N4O5S2 — CID 68929010

IUPACN-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
SMILESCN(C)Cc1ccc2c(c1)N(C)S(=O)(=O)CC2NC(=O)CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C31H34N4O5S2/c1-34(2)20-22-13-16-27-29(21-41(37,38)35(3)30(27)17-22)32-31(36)19-28(24-10-5-4-6-11-24)33-42(39,40)26-15-14-23-9-7-8-12-25(23)18-26/h4-18,28-29,33H,19-21H2,1-3H3,(H,32,36)
InChIKeyIUSXBACWUMXKNY-UHFFFAOYSA-N
MW606.77 g/mol
LogP3.95
Rot. Bonds9

About N-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide

N-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide (PubChem CID 68929010) has the molecular formula C31H34N4O5S2 and a molecular weight of 606.77 g/mol. Its IUPAC name is N-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide.

Molecular Properties

Compound NameN-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
PubChem CID68929010
Molecular FormulaC31H34N4O5S2
Molecular Weight606.77 g/mol
Exact Mass606.20
IUPAC NameN-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
SMILESCN(C)Cc1ccc2c(c1)N(C)S(=O)(=O)CC2NC(=O)CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1
InChIInChI=1S/C31H34N4O5S2/c1-34(2)20-22-13-16-27-29(21-41(37,38)35(3)30(27)17-22)32-31(36)19-28(24-10-5-4-6-11-24)33-42(39,40)26-15-14-23-9-7-8-12-25(23)18-26/h4-18,28-29,33H,19-21H2,1-3H3,(H,32,36)
InChIKeyIUSXBACWUMXKNY-UHFFFAOYSA-N
XLogP3.95
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.77
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide with MolForge

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Related Compounds

7-(hydroxymethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfinato)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine
CID 91319592
N-[5-(aminomethyl)-2,3-dihydro-1H-inden-1-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 68928983
N-[7-[(dimethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(methanesulfonamido)-3-phenylpropanamide
CID 59792143
7-(aminomethyl)-1-methyl-4-[[3-[naphthalen-2-yl(sulfino)amino]-3-phenylpropanoyl]amino]-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazine
CID 91099749
3-[(4-methoxyphenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
CID 68928466
3-(naphthalen-2-ylsulfonylamino)-3-(3-phenoxyphenyl)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
CID 68928838
3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]-3-pyridin-3-ylpropanamide
CID 68932666
N-(4-cyano-2,3-dihydro-1H-inden-1-yl)-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 68929027
3-(3-fluorophenyl)-3-(naphthalen-2-ylsulfonylamino)-N-[7-(piperidin-1-ylmethyl)-3,4-dihydro-2H-chromen-4-yl]propanamide
CID 68927003
N-(5-cyano-2,3-dihydro-1H-inden-1-yl)-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide
CID 68926906
3-[(4-chlorophenyl)sulfonylamino]-N-[7-[[methyl(2-methylpropyl)amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenylpropanamide
CID 68929242
N-[7-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-(naphthalen-1-ylsulfonylamino)-3-phenylpropanamide
CID 68925782

Frequently Asked Questions

What is the IUPAC name of N-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide?
The IUPAC name of N-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide (CID 68929010) is N-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide.
What is the SMILES notation for N-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide?
The canonical SMILES for N-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide is CN(C)Cc1ccc2c(c1)N(C)S(=O)(=O)CC2NC(=O)CC(NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1.
What is the InChIKey of N-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide?
The InChIKey is IUSXBACWUMXKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5S2/c1-34(2)20-22-13-16-27-29(21-41(37,38)35(3)30(27)17-22)32-31(36)19-28(24-10-5-4-6-11-24)33-42(39,40)26-15-14-23-9-7-8-12-25(23)18-26/h4-18,28-29,33H,19-21H2,1-3H3,(H,32,36).
What are the key properties of N-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide?
N-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide has a molecular weight of 606.77 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(dimethylamino)methyl]-1-methyl-2,2-dioxo-3,4-dihydro-2λ6,1-benzothiazin-4-yl]-3-(naphthalen-2-ylsulfonylamino)-3-phenylpropanamide is sourced from PubChem (CID 68929010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).