2-anilino-5-butoxycarbonyl-1-(butylamino)-3-(sulfinatoamino)benzene

C21H28N3O4S- — CID 58033590

IUPAC2-anilino-5-butoxycarbonyl-1-(butylamino)-3-(sulfinatoamino)benzene
SMILESCCCCNc1cc(C(=O)OCCCC)cc(NS(=O)[O-])c1Nc1ccccc1
InChIInChI=1S/C21H29N3O4S/c1-3-5-12-22-18-14-16(21(25)28-13-6-4-2)15-19(24-29(26)27)20(18)23-17-10-8-7-9-11-17/h7-11,14-15,22-24H,3-6,12-13H2,1-2H3,(H,26,27)/p-1
InChIKeyBGHXEOQBOBJRBU-UHFFFAOYSA-M
MW418.54 g/mol
LogP4.81
Rot. Bonds12

About 2-anilino-5-butoxycarbonyl-1-(butylamino)-3-(sulfinatoamino)benzene

2-anilino-5-butoxycarbonyl-1-(butylamino)-3-(sulfinatoamino)benzene (PubChem CID 58033590) has the molecular formula C21H28N3O4S- and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-anilino-5-butoxycarbonyl-1-(butylamino)-3-(sulfinatoamino)benzene.

Molecular Properties

Compound Name2-anilino-5-butoxycarbonyl-1-(butylamino)-3-(sulfinatoamino)benzene
PubChem CID58033590
Molecular FormulaC21H28N3O4S-
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC Name2-anilino-5-butoxycarbonyl-1-(butylamino)-3-(sulfinatoamino)benzene
SMILESCCCCNc1cc(C(=O)OCCCC)cc(NS(=O)[O-])c1Nc1ccccc1
InChIInChI=1S/C21H29N3O4S/c1-3-5-12-22-18-14-16(21(25)28-13-6-4-2)15-19(24-29(26)27)20(18)23-17-10-8-7-9-11-17/h7-11,14-15,22-24H,3-6,12-13H2,1-2H3,(H,26,27)/p-1
InChIKeyBGHXEOQBOBJRBU-UHFFFAOYSA-M
XLogP4.81
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 164702891
CID 164702891
(111C)butyl benzoate
CID 11994383
butyl 3-(3-hydroxypropylamino)benzoate
CID 82096520
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775
butyl 3-(4-aminobutylamino)benzoate
CID 117097372
4-[2-(butylamino)-4-carboxy-6-(sulfinatoamino)phenyl]pyridine
CID 58033652
2-(butoxycarbonylamino)ethyl benzoate
CID 570837
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl benzoate;hexyl benzoate
CID 22163024
1,1'-biphenyl;butyl benzoate
CID 67401065
2-phenylethyl 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
CID 66628354

Frequently Asked Questions

What is the IUPAC name of 2-anilino-5-butoxycarbonyl-1-(butylamino)-3-(sulfinatoamino)benzene?
The IUPAC name of 2-anilino-5-butoxycarbonyl-1-(butylamino)-3-(sulfinatoamino)benzene (CID 58033590) is 2-anilino-5-butoxycarbonyl-1-(butylamino)-3-(sulfinatoamino)benzene.
What is the SMILES notation for 2-anilino-5-butoxycarbonyl-1-(butylamino)-3-(sulfinatoamino)benzene?
The canonical SMILES for 2-anilino-5-butoxycarbonyl-1-(butylamino)-3-(sulfinatoamino)benzene is CCCCNc1cc(C(=O)OCCCC)cc(NS(=O)[O-])c1Nc1ccccc1.
What is the InChIKey of 2-anilino-5-butoxycarbonyl-1-(butylamino)-3-(sulfinatoamino)benzene?
The InChIKey is BGHXEOQBOBJRBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H29N3O4S/c1-3-5-12-22-18-14-16(21(25)28-13-6-4-2)15-19(24-29(26)27)20(18)23-17-10-8-7-9-11-17/h7-11,14-15,22-24H,3-6,12-13H2,1-2H3,(H,26,27)/p-1.
What are the key properties of 2-anilino-5-butoxycarbonyl-1-(butylamino)-3-(sulfinatoamino)benzene?
2-anilino-5-butoxycarbonyl-1-(butylamino)-3-(sulfinatoamino)benzene has a molecular weight of 418.54 g/mol, XLogP of 4.81, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-butoxycarbonyl-1-(butylamino)-3-(sulfinatoamino)benzene is sourced from PubChem (CID 58033590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).