N-[(4-carbamimidoylphenyl)methyl]-2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-oxoazepan-1-yl]acetamide

C24H31N5O6S — CID 22985411

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-oxoazepan-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CN2CCCCC(NS(=O)(=O)c3cc(OC)ccc3OC)C2=O)cc1
InChIInChI=1S/C24H31N5O6S/c1-34-18-10-11-20(35-2)21(13-18)36(32,33)28-19-5-3-4-12-29(24(19)31)15-22(30)27-14-16-6-8-17(9-7-16)23(25)26/h6-11,13,19,28H,3-5,12,14-15H2,1-2H3,(H3,25,26)(H,27,30)
InChIKeyALOPDNVJVANFIV-UHFFFAOYSA-N
MW517.61 g/mol
LogP0.96
Rot. Bonds10

About N-[(4-carbamimidoylphenyl)methyl]-2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-oxoazepan-1-yl]acetamide

N-[(4-carbamimidoylphenyl)methyl]-2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-oxoazepan-1-yl]acetamide (PubChem CID 22985411) has the molecular formula C24H31N5O6S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-oxoazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-oxoazepan-1-yl]acetamide
PubChem CID22985411
Molecular FormulaC24H31N5O6S
Molecular Weight517.61 g/mol
Exact Mass517.20
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-oxoazepan-1-yl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CN2CCCCC(NS(=O)(=O)c3cc(OC)ccc3OC)C2=O)cc1
InChIInChI=1S/C24H31N5O6S/c1-34-18-10-11-20(35-2)21(13-18)36(32,33)28-19-5-3-4-12-29(24(19)31)15-22(30)27-14-16-6-8-17(9-7-16)23(25)26/h6-11,13,19,28H,3-5,12,14-15H2,1-2H3,(H3,25,26)(H,27,30)
InChIKeyALOPDNVJVANFIV-UHFFFAOYSA-N
XLogP0.96
TPSA163.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-oxoazepan-1-yl]acetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-oxoazepan-1-yl]acetamide (CID 22985411) is N-[(4-carbamimidoylphenyl)methyl]-2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-oxoazepan-1-yl]acetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-oxoazepan-1-yl]acetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-oxoazepan-1-yl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)CN2CCCCC(NS(=O)(=O)c3cc(OC)ccc3OC)C2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-oxoazepan-1-yl]acetamide?
The InChIKey is ALOPDNVJVANFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O6S/c1-34-18-10-11-20(35-2)21(13-18)36(32,33)28-19-5-3-4-12-29(24(19)31)15-22(30)27-14-16-6-8-17(9-7-16)23(25)26/h6-11,13,19,28H,3-5,12,14-15H2,1-2H3,(H3,25,26)(H,27,30).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-oxoazepan-1-yl]acetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-oxoazepan-1-yl]acetamide has a molecular weight of 517.61 g/mol, XLogP of 0.96, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-oxoazepan-1-yl]acetamide is sourced from PubChem (CID 22985411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).