5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride

C14H20ClN3O3S — CID 23516240

IUPAC5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride
SMILESC/C(N)=N\CCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Cl
InChIInChI=1S/C14H20ClN3O3S/c1-10-5-7-12(8-6-10)22(20,21)18-13(14(15)19)4-3-9-17-11(2)16/h5-8,13,18H,3-4,9H2,1-2H3,(H2,16,17)
InChIKeyOGRLPIVSKATNIX-UHFFFAOYSA-N
MW345.85 g/mol
LogP1.56
Rot. Bonds8

About 5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride

5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride (PubChem CID 23516240) has the molecular formula C14H20ClN3O3S and a molecular weight of 345.85 g/mol. Its IUPAC name is 5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride.

Molecular Properties

Compound Name5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride
PubChem CID23516240
Molecular FormulaC14H20ClN3O3S
Molecular Weight345.85 g/mol
Exact Mass345.09
IUPAC Name5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride
SMILESC/C(N)=N\CCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Cl
InChIInChI=1S/C14H20ClN3O3S/c1-10-5-7-12(8-6-10)22(20,21)18-13(14(15)19)4-3-9-17-11(2)16/h5-8,13,18H,3-4,9H2,1-2H3,(H2,16,17)
InChIKeyOGRLPIVSKATNIX-UHFFFAOYSA-N
XLogP1.56
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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-[(4-methylphenyl)sulfonylamino]pentanedioyl dichloride
CID 71384812
methyl 2-[[5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl]amino]-3-methylbutanoate
CID 3702616
(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid;dihydrate
CID 131665058
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 142225285
4-methylbenzenesulfonic acid;octyl (2S)-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 117068293
dimethyl (2R,6S)-2-amino-6-[(4-methylphenyl)sulfonylamino]heptanedioate
CID 10833090
benzyl N-[(5S)-6-chloro-5-[(4-methylphenyl)sulfonylamino]-6-oxohexyl]carbamate
CID 14082524
N-(7-amino-1-chloro-2-oxoheptan-3-yl)-4-methylbenzenesulfonamide
CID 4427
benzyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 175919249
(2R)-5-(diaminomethylideneamino)-2-[[(2R)-3-(4-fluorophenyl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]pentanoic acid
CID 124527713
(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649
N-(8-amino-1-chloro-2,3-dioxooctan-4-yl)-4-methylbenzenesulfonamide
CID 11164300

Frequently Asked Questions

What is the IUPAC name of 5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride?
The IUPAC name of 5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride (CID 23516240) is 5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride.
What is the SMILES notation for 5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride?
The canonical SMILES for 5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride is C/C(N)=N\CCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)Cl.
What is the InChIKey of 5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride?
The InChIKey is OGRLPIVSKATNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3S/c1-10-5-7-12(8-6-10)22(20,21)18-13(14(15)19)4-3-9-17-11(2)16/h5-8,13,18H,3-4,9H2,1-2H3,(H2,16,17).
What are the key properties of 5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride?
5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride has a molecular weight of 345.85 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanoyl chloride is sourced from PubChem (CID 23516240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).