N-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide

C24H29N5O5S — CID 10185338

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)cc1
InChIInChI=1S/C24H29N5O5S/c25-23(26)17-6-4-16(5-7-17)14-27-22(30)15-29-11-2-1-3-20(24(29)31)28-35(32,33)19-8-9-21-18(13-19)10-12-34-21/h4-9,13,20,28H,1-3,10-12,14-15H2,(H3,25,26)(H,27,30)/t20-/m0/s1
InChIKeyDEMKMOSJGRHKBB-FQEVSTJZSA-N
MW499.59 g/mol
LogP0.88
Rot. Bonds8

About N-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide (PubChem CID 10185338) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
PubChem CID10185338
Molecular FormulaC24H29N5O5S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)cc1
InChIInChI=1S/C24H29N5O5S/c25-23(26)17-6-4-16(5-7-17)14-27-22(30)15-29-11-2-1-3-20(24(29)31)28-35(32,33)19-8-9-21-18(13-19)10-12-34-21/h4-9,13,20,28H,1-3,10-12,14-15H2,(H3,25,26)(H,27,30)/t20-/m0/s1
InChIKeyDEMKMOSJGRHKBB-FQEVSTJZSA-N
XLogP0.88
TPSA154.68 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide
CID 22985412
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
(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
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-[(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-[(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
3-(4-carbamimidoylphenyl)-2-[3-(naphthalen-2-ylsulfonylamino)-2-oxopiperidin-1-yl]propanoic acid
CID 18989285
ethyl 2-[3-(benzo[f][1,3]benzodioxol-6-ylsulfonylamino)-2-oxopiperidin-1-yl]-3-(4-carbamimidoylphenyl)propanoate
CID 18989338
N-(2-oxopiperidin-3-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 49457204
N-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)cyclohexyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 55361585
N-[(4-carbamimidoylphenyl)methyl]-4-(4-cyclohexylphenyl)sulfonylcyclohexane-1-carboxamide
CID 130387627
N-[(4-carbamimidoylphenyl)methyl]-2-[3-oxo-4-(N-phenylanilino)morpholin-2-yl]acetamide
CID 10907410

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide (CID 10185338) is N-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)CN2CCCC[C@H](NS(=O)(=O)c3ccc4c(c3)CCO4)C2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide?
The InChIKey is DEMKMOSJGRHKBB-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29N5O5S/c25-23(26)17-6-4-16(5-7-17)14-27-22(30)15-29-11-2-1-3-20(24(29)31)28-35(32,33)19-8-9-21-18(13-19)10-12-34-21/h4-9,13,20,28H,1-3,10-12,14-15H2,(H3,25,26)(H,27,30)/t20-/m0/s1.
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide has a molecular weight of 499.59 g/mol, XLogP of 0.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[(3S)-3-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)-2-oxoazepan-1-yl]acetamide is sourced from PubChem (CID 10185338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).