N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]formamide;N-(2-methyl-13-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide

C31H35N5O6S — CID 142092535

IUPACN-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]formamide;N-(2-methyl-13-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCC1CCc2cccc3c2N1C(=O)C(NS(=O)(=O)c1ccc2c(c1)CCO2)CC3.N/C(=N\O)c1ccc(CNC=O)cc1
InChIInChI=1S/C22H24N2O4S.C9H11N3O2/c1-14-5-6-15-3-2-4-16-7-9-19(22(25)24(14)21(15)16)23-29(26,27)18-8-10-20-17(13-18)11-12-28-20;10-9(12-14)8-3-1-7(2-4-8)5-11-6-13/h2-4,8,10,13-14,19,23H,5-7,9,11-12H2,1H3;1-4,6,14H,5H2,(H2,10,12)(H,11,13)
InChIKeyOHDWROHVEGLQOC-UHFFFAOYSA-N
MW605.72 g/mol
LogP2.61
Rot. Bonds7

About N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]formamide;N-(2-methyl-13-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide

N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]formamide;N-(2-methyl-13-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 142092535) has the molecular formula C31H35N5O6S and a molecular weight of 605.72 g/mol. Its IUPAC name is N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]formamide;N-(2-methyl-13-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]formamide;N-(2-methyl-13-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID142092535
Molecular FormulaC31H35N5O6S
Molecular Weight605.72 g/mol
Exact Mass605.23
IUPAC NameN-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]formamide;N-(2-methyl-13-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCC1CCc2cccc3c2N1C(=O)C(NS(=O)(=O)c1ccc2c(c1)CCO2)CC3.N/C(=N\O)c1ccc(CNC=O)cc1
InChIInChI=1S/C22H24N2O4S.C9H11N3O2/c1-14-5-6-15-3-2-4-16-7-9-19(22(25)24(14)21(15)16)23-29(26,27)18-8-10-20-17(13-18)11-12-28-20;10-9(12-14)8-3-1-7(2-4-8)5-11-6-13/h2-4,8,10,13-14,19,23H,5-7,9,11-12H2,1H3;1-4,6,14H,5H2,(H2,10,12)(H,11,13)
InChIKeyOHDWROHVEGLQOC-UHFFFAOYSA-N
XLogP2.61
TPSA163.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.72
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]formamide;N-(2-methyl-13-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide with MolForge

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Related Compounds

(2S,11S)-N-[(4-carbamimidoylphenyl)methyl]-11-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 10120360
2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 12073962
N-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
CID 10185338
N-(6-amino-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide;hydrochloride
CID 120722266
N-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)cyclohexyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 55361585
N-(2-oxopiperidin-3-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 49457204
N-[(3S)-1-[4-(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)but-2-enyl]-2-oxoazepan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 90747978
2-[3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]-N-[[5-[(Z)-N'-propoxycarbamimidoyl]thiophen-2-yl]methyl]acetamide
CID 22985341
N-(4-hydroxycyclohexyl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 43389822
N-[(3R,4S)-1-(2-hydroxyacetyl)-4-phenylpiperidin-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 169415587
N-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 129005271
4-N-cyclopropyl-1-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzene-1,4-disulfonamide
CID 70828500

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]formamide;N-(2-methyl-13-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]formamide;N-(2-methyl-13-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 142092535) is N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]formamide;N-(2-methyl-13-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]formamide;N-(2-methyl-13-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]formamide;N-(2-methyl-13-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide is CC1CCc2cccc3c2N1C(=O)C(NS(=O)(=O)c1ccc2c(c1)CCO2)CC3.N/C(=N\O)c1ccc(CNC=O)cc1.
What is the InChIKey of N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]formamide;N-(2-methyl-13-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is OHDWROHVEGLQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S.C9H11N3O2/c1-14-5-6-15-3-2-4-16-7-9-19(22(25)24(14)21(15)16)23-29(26,27)18-8-10-20-17(13-18)11-12-28-20;10-9(12-14)8-3-1-7(2-4-8)5-11-6-13/h2-4,8,10,13-14,19,23H,5-7,9,11-12H2,1H3;1-4,6,14H,5H2,(H2,10,12)(H,11,13).
What are the key properties of N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]formamide;N-(2-methyl-13-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide?
N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]formamide;N-(2-methyl-13-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 605.72 g/mol, XLogP of 2.61, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]formamide;N-(2-methyl-13-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-trien-12-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 142092535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).