2-(benzylsulfonylamino)-N-[2-[[4-(diaminomethylideneamino)phenyl]sulfonylamino]ethyl]-3-hydroxypropanamide;hydrochloride

C19H27ClN6O6S2 — CID 25051796

IUPAC2-(benzylsulfonylamino)-N-[2-[[4-(diaminomethylideneamino)phenyl]sulfonylamino]ethyl]-3-hydroxypropanamide;hydrochloride
SMILESCl.NC(N)=Nc1ccc(S(=O)(=O)NCCNC(=O)C(CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C19H26N6O6S2.ClH/c20-19(21)24-15-6-8-16(9-7-15)33(30,31)23-11-10-22-18(27)17(12-26)25-32(28,29)13-14-4-2-1-3-5-14;/h1-9,17,23,25-26H,10-13H2,(H,22,27)(H4,20,21,24);1H
InChIKeyOVMMSSAXEILYLJ-UHFFFAOYSA-N
MW535.05 g/mol
LogP-1.11
Rot. Bonds12

About 2-(benzylsulfonylamino)-N-[2-[[4-(diaminomethylideneamino)phenyl]sulfonylamino]ethyl]-3-hydroxypropanamide;hydrochloride

2-(benzylsulfonylamino)-N-[2-[[4-(diaminomethylideneamino)phenyl]sulfonylamino]ethyl]-3-hydroxypropanamide;hydrochloride (PubChem CID 25051796) has the molecular formula C19H27ClN6O6S2 and a molecular weight of 535.05 g/mol. Its IUPAC name is 2-(benzylsulfonylamino)-N-[2-[[4-(diaminomethylideneamino)phenyl]sulfonylamino]ethyl]-3-hydroxypropanamide;hydrochloride.

Molecular Properties

Compound Name2-(benzylsulfonylamino)-N-[2-[[4-(diaminomethylideneamino)phenyl]sulfonylamino]ethyl]-3-hydroxypropanamide;hydrochloride
PubChem CID25051796
Molecular FormulaC19H27ClN6O6S2
Molecular Weight535.05 g/mol
Exact Mass534.11
IUPAC Name2-(benzylsulfonylamino)-N-[2-[[4-(diaminomethylideneamino)phenyl]sulfonylamino]ethyl]-3-hydroxypropanamide;hydrochloride
SMILESCl.NC(N)=Nc1ccc(S(=O)(=O)NCCNC(=O)C(CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C19H26N6O6S2.ClH/c20-19(21)24-15-6-8-16(9-7-15)33(30,31)23-11-10-22-18(27)17(12-26)25-32(28,29)13-14-4-2-1-3-5-14;/h1-9,17,23,25-26H,10-13H2,(H,22,27)(H4,20,21,24);1H
InChIKeyOVMMSSAXEILYLJ-UHFFFAOYSA-N
XLogP-1.11
TPSA206.07 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.05
LogP ≤ 5-1.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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'}

Analyze 2-(benzylsulfonylamino)-N-[2-[[4-(diaminomethylideneamino)phenyl]sulfonylamino]ethyl]-3-hydroxypropanamide;hydrochloride 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

(2R)-N-[2-[[4-[[amino-(hydroxyamino)methylidene]amino]phenyl]methylamino]-2-oxoethyl]-2-(benzylsulfonylamino)-3-hydroxy-N-methylpropanamide
CID 11752233
(2R)-2-amino-N-[2-(benzenesulfonamido)ethyl]propanamide
CID 119279110
2-(benzenesulfonamido)-N-[2-(benzylsulfonylamino)ethyl]acetamide
CID 166212100
2-chloro-N'-[4-(2-phenylethylsulfamoyl)phenyl]ethanimidamide
CID 169367359
(2S)-2-amino-N-[2-(benzenesulfonamido)ethyl]-4-methylpentanamide;hydrochloride
CID 119704283
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397
N-[2-[[(2R)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]-4-carbamimidoylbenzamide
CID 67302403
benzyl 2-[[(2R)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(benzylsulfonylamino)pentanoyl]amino]acetate
CID 15518378
2-amino-N-[2-(benzenesulfonamido)ethyl]pentanamide
CID 119279112
[[2-[[2-[[(2S)-2-(benzylsulfonylamino)-3-hydroxypropanoyl]amino]acetyl]carbamoyl]-4-hydroxyphenyl]-(diaminomethylideneamino)methyl] hydrogen sulfate
CID 87494258
(2S)-2-(benzylsulfonylamino)-4-hydroxybutanoic acid
CID 104934956
(2R)-N-[(2S)-1-[3-(2-amino-1H-imidazol-5-yl)propylamino]-1-oxopropan-2-yl]-2-(benzylsulfonylamino)-3-hydroxypropanamide
CID 10297770

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfonylamino)-N-[2-[[4-(diaminomethylideneamino)phenyl]sulfonylamino]ethyl]-3-hydroxypropanamide;hydrochloride?
The IUPAC name of 2-(benzylsulfonylamino)-N-[2-[[4-(diaminomethylideneamino)phenyl]sulfonylamino]ethyl]-3-hydroxypropanamide;hydrochloride (CID 25051796) is 2-(benzylsulfonylamino)-N-[2-[[4-(diaminomethylideneamino)phenyl]sulfonylamino]ethyl]-3-hydroxypropanamide;hydrochloride.
What is the SMILES notation for 2-(benzylsulfonylamino)-N-[2-[[4-(diaminomethylideneamino)phenyl]sulfonylamino]ethyl]-3-hydroxypropanamide;hydrochloride?
The canonical SMILES for 2-(benzylsulfonylamino)-N-[2-[[4-(diaminomethylideneamino)phenyl]sulfonylamino]ethyl]-3-hydroxypropanamide;hydrochloride is Cl.NC(N)=Nc1ccc(S(=O)(=O)NCCNC(=O)C(CO)NS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of 2-(benzylsulfonylamino)-N-[2-[[4-(diaminomethylideneamino)phenyl]sulfonylamino]ethyl]-3-hydroxypropanamide;hydrochloride?
The InChIKey is OVMMSSAXEILYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O6S2.ClH/c20-19(21)24-15-6-8-16(9-7-15)33(30,31)23-11-10-22-18(27)17(12-26)25-32(28,29)13-14-4-2-1-3-5-14;/h1-9,17,23,25-26H,10-13H2,(H,22,27)(H4,20,21,24);1H.
What are the key properties of 2-(benzylsulfonylamino)-N-[2-[[4-(diaminomethylideneamino)phenyl]sulfonylamino]ethyl]-3-hydroxypropanamide;hydrochloride?
2-(benzylsulfonylamino)-N-[2-[[4-(diaminomethylideneamino)phenyl]sulfonylamino]ethyl]-3-hydroxypropanamide;hydrochloride has a molecular weight of 535.05 g/mol, XLogP of -1.11, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfonylamino)-N-[2-[[4-(diaminomethylideneamino)phenyl]sulfonylamino]ethyl]-3-hydroxypropanamide;hydrochloride is sourced from PubChem (CID 25051796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).