2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine

C21H28N4O4S — CID 20620092

IUPAC2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine
SMILESCC(=O)C(Cc1ccc(OCCCCN=C(N)N)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28N4O4S/c1-16(26)20(25-30(27,28)19-7-3-2-4-8-19)15-17-9-11-18(12-10-17)29-14-6-5-13-24-21(22)23/h2-4,7-12,20,25H,5-6,13-15H2,1H3,(H4,22,23,24)
InChIKeySTIKJUSCUSZVJD-UHFFFAOYSA-N
MW432.55 g/mol
LogP1.60
Rot. Bonds12

About 2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine

2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine (PubChem CID 20620092) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is 2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine.

Molecular Properties

Compound Name2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine
PubChem CID20620092
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine
SMILESCC(=O)C(Cc1ccc(OCCCCN=C(N)N)cc1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C21H28N4O4S/c1-16(26)20(25-30(27,28)19-7-3-2-4-8-19)15-17-9-11-18(12-10-17)29-14-6-5-13-24-21(22)23/h2-4,7-12,20,25H,5-6,13-15H2,1H3,(H4,22,23,24)
InChIKeySTIKJUSCUSZVJD-UHFFFAOYSA-N
XLogP1.60
TPSA136.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 51.60
H-Bond Donors ≤ 53
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

(2S)-2-(butylsulfonylamino)-3-[4-[5-(diaminomethylideneamino)pentoxy]phenyl]propanoic acid
CID 59925523
(2S)-2-(benzenesulfonamido)-5-(diaminomethylideneamino)pentanamide
CID 40548649
propan-2-yl (2S)-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]-2-methylpropanoate
CID 147302084
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-methylphenyl)sulfonylamino]pentanamide
CID 142225285
2-[(3-chlorophenyl)sulfonylamino]-3-[4-[3-(diaminomethylideneamino)oxypropoxy]phenyl]propanoic acid
CID 18322476
(2R)-2-(benzenesulfonamido)-3-[8-(diaminomethylideneamino)octylamino]propanoic acid
CID 10136480
amino (2R)-5-(diaminomethylideneamino)-2-[(4-phenoxyphenyl)sulfonylamino]pentanoate
CID 67562975
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[(4-chlorophenyl)sulfonylamino]-5-(diaminomethylideneamino)pentanamide
CID 142225262
(2R)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-5-(diaminomethylideneamino)-2-[(4-fluorophenyl)sulfonylamino]pentanamide
CID 10277363
methyl 2-[(4-ethoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 78516433
(2R)-N-hydroxy-3-phenyl-2-[(4-propoxyphenyl)sulfonylamino]propanamide
CID 86624467
2-[butylsulfonyl(methyl)amino]-3-[4-[4-(diaminomethylideneamino)butoxy]phenyl]propanoic acid
CID 77333969

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine?
The IUPAC name of 2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine (CID 20620092) is 2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine.
What is the SMILES notation for 2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine?
The canonical SMILES for 2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine is CC(=O)C(Cc1ccc(OCCCCN=C(N)N)cc1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine?
The InChIKey is STIKJUSCUSZVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-16(26)20(25-30(27,28)19-7-3-2-4-8-19)15-17-9-11-18(12-10-17)29-14-6-5-13-24-21(22)23/h2-4,7-12,20,25H,5-6,13-15H2,1H3,(H4,22,23,24).
What are the key properties of 2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine?
2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine has a molecular weight of 432.55 g/mol, XLogP of 1.60, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(benzenesulfonamido)-3-oxobutyl]phenoxy]butyl]guanidine is sourced from PubChem (CID 20620092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).