[amino-[4-[[2-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-2-oxoethyl]sulfamoyl]phenyl]methylidene]azanium

C17H22N6O3S+2 — CID 91929600

IUPAC[amino-[4-[[2-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-2-oxoethyl]sulfamoyl]phenyl]methylidene]azanium
SMILESNC(=[NH2+])c1ccc(CNC(=O)CNS(=O)(=O)c2ccc(C(N)=[NH2+])cc2)cc1
InChIInChI=1S/C17H20N6O3S/c18-16(19)12-3-1-11(2-4-12)9-22-15(24)10-23-27(25,26)14-7-5-13(6-8-14)17(20)21/h1-8,23H,9-10H2,(H3,18,19)(H3,20,21)(H,22,24)/p+2
InChIKeyWMIMWMNHFQUPSP-UHFFFAOYSA-P
MW390.47 g/mol
LogP-3.79
Rot. Bonds8

About [amino-[4-[[2-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-2-oxoethyl]sulfamoyl]phenyl]methylidene]azanium

[amino-[4-[[2-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-2-oxoethyl]sulfamoyl]phenyl]methylidene]azanium (PubChem CID 91929600) has the molecular formula C17H22N6O3S+2 and a molecular weight of 390.47 g/mol. Its IUPAC name is [amino-[4-[[2-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-2-oxoethyl]sulfamoyl]phenyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[4-[[2-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-2-oxoethyl]sulfamoyl]phenyl]methylidene]azanium
PubChem CID91929600
Molecular FormulaC17H22N6O3S+2
Molecular Weight390.47 g/mol
Exact Mass390.15
IUPAC Name[amino-[4-[[2-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-2-oxoethyl]sulfamoyl]phenyl]methylidene]azanium
SMILESNC(=[NH2+])c1ccc(CNC(=O)CNS(=O)(=O)c2ccc(C(N)=[NH2+])cc2)cc1
InChIInChI=1S/C17H20N6O3S/c18-16(19)12-3-1-11(2-4-12)9-22-15(24)10-23-27(25,26)14-7-5-13(6-8-14)17(20)21/h1-8,23H,9-10H2,(H3,18,19)(H3,20,21)(H,22,24)/p+2
InChIKeyWMIMWMNHFQUPSP-UHFFFAOYSA-P
XLogP-3.79
TPSA178.49 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 5-3.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(benzenesulfonamido)acetyl]amino]-N-benzylacetamide
CID 5073873
2-[(4-acetamidophenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 112992301
2-(benzenesulfonamido)-N-[(4-methoxyphenyl)methyl]acetamide
CID 112992791
2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 112992289
N-[(4-methoxyphenyl)methyl]-2-[(4-propan-2-ylphenyl)sulfonylamino]acetamide
CID 112992797
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596226
2-[(4-acetamidophenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide
CID 112993213
2-[(4-chloro-3-methylphenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]acetamide
CID 112992700
2-[[4-(2-chloroethyl)phenyl]sulfonylamino]acetamide
CID 43662654
4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide
CID 62312387
2-[(4-carbamothioylphenyl)sulfonylamino]-N-cyclopropylacetamide
CID 43568529
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[(4-methylphenyl)methyl]acetamide
CID 112992292

Frequently Asked Questions

What is the IUPAC name of [amino-[4-[[2-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-2-oxoethyl]sulfamoyl]phenyl]methylidene]azanium?
The IUPAC name of [amino-[4-[[2-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-2-oxoethyl]sulfamoyl]phenyl]methylidene]azanium (CID 91929600) is [amino-[4-[[2-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-2-oxoethyl]sulfamoyl]phenyl]methylidene]azanium.
What is the SMILES notation for [amino-[4-[[2-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-2-oxoethyl]sulfamoyl]phenyl]methylidene]azanium?
The canonical SMILES for [amino-[4-[[2-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-2-oxoethyl]sulfamoyl]phenyl]methylidene]azanium is NC(=[NH2+])c1ccc(CNC(=O)CNS(=O)(=O)c2ccc(C(N)=[NH2+])cc2)cc1.
What is the InChIKey of [amino-[4-[[2-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-2-oxoethyl]sulfamoyl]phenyl]methylidene]azanium?
The InChIKey is WMIMWMNHFQUPSP-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H20N6O3S/c18-16(19)12-3-1-11(2-4-12)9-22-15(24)10-23-27(25,26)14-7-5-13(6-8-14)17(20)21/h1-8,23H,9-10H2,(H3,18,19)(H3,20,21)(H,22,24)/p+2.
What are the key properties of [amino-[4-[[2-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-2-oxoethyl]sulfamoyl]phenyl]methylidene]azanium?
[amino-[4-[[2-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-2-oxoethyl]sulfamoyl]phenyl]methylidene]azanium has a molecular weight of 390.47 g/mol, XLogP of -3.79, 8 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[[2-[[4-[amino(azaniumylidene)methyl]phenyl]methylamino]-2-oxoethyl]sulfamoyl]phenyl]methylidene]azanium is sourced from PubChem (CID 91929600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).