14-[2-(methanesulfonamido)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid

C17H14N4O6S — CID 18694061

IUPAC14-[2-(methanesulfonamido)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
SMILESCS(=O)(=O)NC(=O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(C(=O)O)cn12
InChIInChI=1S/C17H14N4O6S/c1-28(26,27)20-13(22)5-8-3-2-4-9-10(8)6-12-14(9)19-16(23)15-18-11(17(24)25)7-21(12)15/h2-4,7H,5-6H2,1H3,(H,19,23)(H,20,22)(H,24,25)
InChIKeyLCFDJNKUPFJKOF-UHFFFAOYSA-N
MW402.39 g/mol
LogP-0.09
Rot. Bonds4

About 14-[2-(methanesulfonamido)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid

14-[2-(methanesulfonamido)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid (PubChem CID 18694061) has the molecular formula C17H14N4O6S and a molecular weight of 402.39 g/mol. Its IUPAC name is 14-[2-(methanesulfonamido)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name14-[2-(methanesulfonamido)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
PubChem CID18694061
Molecular FormulaC17H14N4O6S
Molecular Weight402.39 g/mol
Exact Mass402.06
IUPAC Name14-[2-(methanesulfonamido)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
SMILESCS(=O)(=O)NC(=O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(C(=O)O)cn12
InChIInChI=1S/C17H14N4O6S/c1-28(26,27)20-13(22)5-8-3-2-4-9-10(8)6-12-14(9)19-16(23)15-18-11(17(24)25)7-21(12)15/h2-4,7H,5-6H2,1H3,(H,19,23)(H,20,22)(H,24,25)
InChIKeyLCFDJNKUPFJKOF-UHFFFAOYSA-N
XLogP-0.09
TPSA150.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 14-[2-(methanesulfonamido)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid with MolForge

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Related Compounds

16-Amino-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
CID 9838662
14-(Carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
CID 10358936
13-(Methylcarbamoylamino)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid
CID 10382548
7-Oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
CID 15818949
(E)-3-(9-carboxymethyl-4-oxo-5,10-dihydroimidazo[1,2-a]indeno[1,2-e]pyrazin-2-yl)acrylic acid
CID 18694022
4-Oxo-9-phosphonomethyl-5,10-dihydroimidazo[1,2-a]indeno[1,2-e]pyrazine-2-carboxylic acid
CID 18694083
9-(N-methylaminocarbonylmethyl)-4,5-dihydro-4-oxo-10H-imidazo[1,2-a]indeno[1,2-e]pyrazin-2-carboxylic acid
CID 18790664
9-(1-carboxyethyl)-4,5-dihydro-4-oxo-10H-imidazo[1,2-a]indeno[1,2-e]pyrazin-2-carboxylic acid
CID 18790667
13-(Carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid
CID 18790682
4,5-Dihydro-4,10-dioxoimidazo[1,2-a]indeno[1,2-e]pyrazine-2-carboxylic acid
CID 19691047
13-Fluoro-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid
CID 19691054
16-(4-Carboxybutyl)-16-methyl-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
CID 19691058

Frequently Asked Questions

What is the IUPAC name of 14-[2-(methanesulfonamido)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
The IUPAC name of 14-[2-(methanesulfonamido)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid (CID 18694061) is 14-[2-(methanesulfonamido)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid.
What is the SMILES notation for 14-[2-(methanesulfonamido)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
The canonical SMILES for 14-[2-(methanesulfonamido)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid is CS(=O)(=O)NC(=O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(C(=O)O)cn12.
What is the InChIKey of 14-[2-(methanesulfonamido)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
The InChIKey is LCFDJNKUPFJKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O6S/c1-28(26,27)20-13(22)5-8-3-2-4-9-10(8)6-12-14(9)19-16(23)15-18-11(17(24)25)7-21(12)15/h2-4,7H,5-6H2,1H3,(H,19,23)(H,20,22)(H,24,25).
What are the key properties of 14-[2-(methanesulfonamido)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid?
14-[2-(methanesulfonamido)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid has a molecular weight of 402.39 g/mol, XLogP of -0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(methanesulfonamido)-2-oxoethyl]-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid is sourced from PubChem (CID 18694061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).