2-[(4-methylphenyl)sulfonylamino]-2-(5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-14-yl)acetic acid

C21H21NO7S — CID 70793313

IUPAC2-[(4-methylphenyl)sulfonylamino]-2-(5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-14-yl)acetic acid
SMILESCc1ccc(S(=O)(=O)NC(C(=O)O)C2CC3Cc4cc5c(cc4C2O3)OCO5)cc1
InChIInChI=1S/C21H21NO7S/c1-11-2-4-14(5-3-11)30(25,26)22-19(21(23)24)16-8-13-6-12-7-17-18(28-10-27-17)9-15(12)20(16)29-13/h2-5,7,9,13,16,19-20,22H,6,8,10H2,1H3,(H,23,24)
InChIKeyBGIGTSYUMZAYIA-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.16
Rot. Bonds5

About 2-[(4-methylphenyl)sulfonylamino]-2-(5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-14-yl)acetic acid

2-[(4-methylphenyl)sulfonylamino]-2-(5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-14-yl)acetic acid (PubChem CID 70793313) has the molecular formula C21H21NO7S and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylamino]-2-(5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-14-yl)acetic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylamino]-2-(5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-14-yl)acetic acid
PubChem CID70793313
Molecular FormulaC21H21NO7S
Molecular Weight431.47 g/mol
Exact Mass431.10
IUPAC Name2-[(4-methylphenyl)sulfonylamino]-2-(5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-14-yl)acetic acid
SMILESCc1ccc(S(=O)(=O)NC(C(=O)O)C2CC3Cc4cc5c(cc4C2O3)OCO5)cc1
InChIInChI=1S/C21H21NO7S/c1-11-2-4-14(5-3-11)30(25,26)22-19(21(23)24)16-8-13-6-12-7-17-18(28-10-27-17)9-15(12)20(16)29-13/h2-5,7,9,13,16,19-20,22H,6,8,10H2,1H3,(H,23,24)
InChIKeyBGIGTSYUMZAYIA-UHFFFAOYSA-N
XLogP2.16
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(4-methylphenyl)sulfonylamino]-2-(5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-14-yl)acetic acid with MolForge

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Related Compounds

(2S)-2-[(4-methylphenyl)sulfonylamino]-2-[(2S,5R)-5-naphthalen-2-yl-2-prop-2-enyloxolan-3-yl]acetic acid
CID 90147973
2-[(4-methylphenyl)sulfonylamino]-2-[(2R,3R,5R)-5-naphthalen-1-yl-2-propyloxolan-3-yl]acetic acid
CID 90151769
2-[(2S,3S)-2-cyanooxan-3-yl]-2-[(4-methylphenyl)sulfonylamino]acetic acid
CID 66932585
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 40931988
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 3643188
N-[(S)-1,3-benzodioxol-5-yl(furan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 134950960
benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 139746707
3-(1,3-benzodioxol-5-yl)-N-(4-methylphenyl)sulfonylpyrrolidine-1-carboxamide
CID 110423947
N-[(2S)-1,1-bis(1,3-benzodioxol-5-yl)-4-hydroxybutan-2-yl]-4-methylbenzenesulfonamide
CID 102467572
(2S)-2-[(4-methylphenyl)sulfonylamino]propanoic acid;hydrate
CID 131749441
2-(1,3-benzodioxol-5-ylsulfonylamino)-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
CID 154743917
N-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 167929542

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-2-(5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-14-yl)acetic acid?
The IUPAC name of 2-[(4-methylphenyl)sulfonylamino]-2-(5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-14-yl)acetic acid (CID 70793313) is 2-[(4-methylphenyl)sulfonylamino]-2-(5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-14-yl)acetic acid.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylamino]-2-(5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-14-yl)acetic acid?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylamino]-2-(5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-14-yl)acetic acid is Cc1ccc(S(=O)(=O)NC(C(=O)O)C2CC3Cc4cc5c(cc4C2O3)OCO5)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylamino]-2-(5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-14-yl)acetic acid?
The InChIKey is BGIGTSYUMZAYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO7S/c1-11-2-4-14(5-3-11)30(25,26)22-19(21(23)24)16-8-13-6-12-7-17-18(28-10-27-17)9-15(12)20(16)29-13/h2-5,7,9,13,16,19-20,22H,6,8,10H2,1H3,(H,23,24).
What are the key properties of 2-[(4-methylphenyl)sulfonylamino]-2-(5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-14-yl)acetic acid?
2-[(4-methylphenyl)sulfonylamino]-2-(5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-14-yl)acetic acid has a molecular weight of 431.47 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylamino]-2-(5,7,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-trien-14-yl)acetic acid is sourced from PubChem (CID 70793313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).