N-[2-(4-amino-4-iminobutoxy)ethyl]-2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetamide

C21H27ClN4O4S — CID 142133817

IUPACN-[2-(4-amino-4-iminobutoxy)ethyl]-2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetamide
SMILES[H]/N=C(\N)CCCOCCNC(=O)Cc1cc(NS(=O)(=O)Cc2ccccc2)ccc1Cl
InChIInChI=1S/C21H27ClN4O4S/c22-19-9-8-18(26-31(28,29)15-16-5-2-1-3-6-16)13-17(19)14-21(27)25-10-12-30-11-4-7-20(23)24/h1-3,5-6,8-9,13,26H,4,7,10-12,14-15H2,(H3,23,24)(H,25,27)
InChIKeyNXPCPPALTJSMHQ-UHFFFAOYSA-N
MW466.99 g/mol
LogP2.67
Rot. Bonds13

About N-[2-(4-amino-4-iminobutoxy)ethyl]-2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetamide

N-[2-(4-amino-4-iminobutoxy)ethyl]-2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetamide (PubChem CID 142133817) has the molecular formula C21H27ClN4O4S and a molecular weight of 466.99 g/mol. Its IUPAC name is N-[2-(4-amino-4-iminobutoxy)ethyl]-2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-amino-4-iminobutoxy)ethyl]-2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetamide
PubChem CID142133817
Molecular FormulaC21H27ClN4O4S
Molecular Weight466.99 g/mol
Exact Mass466.14
IUPAC NameN-[2-(4-amino-4-iminobutoxy)ethyl]-2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetamide
SMILES[H]/N=C(\N)CCCOCCNC(=O)Cc1cc(NS(=O)(=O)Cc2ccccc2)ccc1Cl
InChIInChI=1S/C21H27ClN4O4S/c22-19-9-8-18(26-31(28,29)15-16-5-2-1-3-6-16)13-17(19)14-21(27)25-10-12-30-11-4-7-20(23)24/h1-3,5-6,8-9,13,26H,4,7,10-12,14-15H2,(H3,23,24)(H,25,27)
InChIKeyNXPCPPALTJSMHQ-UHFFFAOYSA-N
XLogP2.67
TPSA134.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;methane
CID 159417417
2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde
CID 158159915
tert-butyl N-[2-[[2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetyl]amino]ethoxy]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 87933764
CID 158961774
CID 158961774
N-(3-chloro-4-methoxyphenyl)-1-phenylmethanesulfonamide
CID 6468600
N-[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]-N'-[2-[2-[2-[[4-[[(5S)-5-[[(2R)-2-(benzylsulfonylamino)-3-cyclohexylpropanoyl]amino]-6-[(4-carbamimidoylphenyl)methylamino]-6-oxohexyl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]butanediamide
CID 58668809
N-(3-bromo-4-methylphenyl)-1-phenylmethanesulfonamide
CID 55202713
methyl 4-(benzylsulfonylamino)benzoate
CID 743645
2-[4-(benzylsulfonylamino)phenyl]-2-hydroxyacetamide
CID 89464651
N-[2-(2-chloroethoxy)ethyl]-2-(3-chlorophenyl)acetamide
CID 114297493
N-(4-methoxy-3-methylphenyl)-1-phenylmethanesulfonamide
CID 110776446
3-(benzylsulfonylamino)-N-phenylbenzamide
CID 166181432

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-4-iminobutoxy)ethyl]-2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetamide?
The IUPAC name of N-[2-(4-amino-4-iminobutoxy)ethyl]-2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetamide (CID 142133817) is N-[2-(4-amino-4-iminobutoxy)ethyl]-2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetamide.
What is the SMILES notation for N-[2-(4-amino-4-iminobutoxy)ethyl]-2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetamide?
The canonical SMILES for N-[2-(4-amino-4-iminobutoxy)ethyl]-2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetamide is [H]/N=C(\N)CCCOCCNC(=O)Cc1cc(NS(=O)(=O)Cc2ccccc2)ccc1Cl.
What is the InChIKey of N-[2-(4-amino-4-iminobutoxy)ethyl]-2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetamide?
The InChIKey is NXPCPPALTJSMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O4S/c22-19-9-8-18(26-31(28,29)15-16-5-2-1-3-6-16)13-17(19)14-21(27)25-10-12-30-11-4-7-20(23)24/h1-3,5-6,8-9,13,26H,4,7,10-12,14-15H2,(H3,23,24)(H,25,27).
What are the key properties of N-[2-(4-amino-4-iminobutoxy)ethyl]-2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetamide?
N-[2-(4-amino-4-iminobutoxy)ethyl]-2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetamide has a molecular weight of 466.99 g/mol, XLogP of 2.67, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-4-iminobutoxy)ethyl]-2-[5-(benzylsulfonylamino)-2-chlorophenyl]acetamide is sourced from PubChem (CID 142133817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).