5-amino-1-N,3-N-didodecylbenzene-1,3-disulfonamide

C30H57N3O4S2 — CID 91728635

IUPAC5-amino-1-N,3-N-didodecylbenzene-1,3-disulfonamide
SMILESCCCCCCCCCCCCNS(=O)(=O)c1cc(N)cc(S(=O)(=O)NCCCCCCCCCCCC)c1
InChIInChI=1S/C30H57N3O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-32-38(34,35)29-25-28(31)26-30(27-29)39(36,37)33-24-22-20-18-16-14-12-10-8-6-4-2/h25-27,32-33H,3-24,31H2,1-2H3
InChIKeyCQLJLHCFYPIOCZ-UHFFFAOYSA-N
MW587.94 g/mol
LogP7.67
Rot. Bonds26

About 5-amino-1-N,3-N-didodecylbenzene-1,3-disulfonamide

5-amino-1-N,3-N-didodecylbenzene-1,3-disulfonamide (PubChem CID 91728635) has the molecular formula C30H57N3O4S2 and a molecular weight of 587.94 g/mol. Its IUPAC name is 5-amino-1-N,3-N-didodecylbenzene-1,3-disulfonamide.

Molecular Properties

Compound Name5-amino-1-N,3-N-didodecylbenzene-1,3-disulfonamide
PubChem CID91728635
Molecular FormulaC30H57N3O4S2
Molecular Weight587.94 g/mol
Exact Mass587.38
IUPAC Name5-amino-1-N,3-N-didodecylbenzene-1,3-disulfonamide
SMILESCCCCCCCCCCCCNS(=O)(=O)c1cc(N)cc(S(=O)(=O)NCCCCCCCCCCCC)c1
InChIInChI=1S/C30H57N3O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-32-38(34,35)29-25-28(31)26-30(27-29)39(36,37)33-24-22-20-18-16-14-12-10-8-6-4-2/h25-27,32-33H,3-24,31H2,1-2H3
InChIKeyCQLJLHCFYPIOCZ-UHFFFAOYSA-N
XLogP7.67
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.94
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-methyl-N-pentylbenzenesulfonamide
CID 43256263
4-amino-N-octadecylbenzenesulfonamide;hydrochloride
CID 45050161
3-amino-5-fluoro-N-hexyl-4-methylbenzenesulfonamide
CID 116791617
3-amino-4-chloro-N-dodecylbenzenesulfonamide
CID 5086420
3-amino-5-chloro-4-methyl-N-pentylbenzenesulfonamide
CID 29030378
N-tridecylbenzenesulfonamide
CID 3514704
3-amino-N-dodecyl-4-methoxybenzenesulfonamide
CID 3399543
3-amino-4-hydroxy-N-pentylbenzenesulfonamide
CID 29051411
4-amino-3-chloro-N-pentylbenzenesulfonamide
CID 115329349
4-ethyl-N-hexylbenzenesulfonamide
CID 19681236
2-N,7-N-dioctadecyl-9-oxofluorene-2,7-disulfonamide
CID 3417830
5-(decylsulfamoyl)-2-methylbenzoic acid
CID 100820311

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-N,3-N-didodecylbenzene-1,3-disulfonamide?
The IUPAC name of 5-amino-1-N,3-N-didodecylbenzene-1,3-disulfonamide (CID 91728635) is 5-amino-1-N,3-N-didodecylbenzene-1,3-disulfonamide.
What is the SMILES notation for 5-amino-1-N,3-N-didodecylbenzene-1,3-disulfonamide?
The canonical SMILES for 5-amino-1-N,3-N-didodecylbenzene-1,3-disulfonamide is CCCCCCCCCCCCNS(=O)(=O)c1cc(N)cc(S(=O)(=O)NCCCCCCCCCCCC)c1.
What is the InChIKey of 5-amino-1-N,3-N-didodecylbenzene-1,3-disulfonamide?
The InChIKey is CQLJLHCFYPIOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57N3O4S2/c1-3-5-7-9-11-13-15-17-19-21-23-32-38(34,35)29-25-28(31)26-30(27-29)39(36,37)33-24-22-20-18-16-14-12-10-8-6-4-2/h25-27,32-33H,3-24,31H2,1-2H3.
What are the key properties of 5-amino-1-N,3-N-didodecylbenzene-1,3-disulfonamide?
5-amino-1-N,3-N-didodecylbenzene-1,3-disulfonamide has a molecular weight of 587.94 g/mol, XLogP of 7.67, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-N,3-N-didodecylbenzene-1,3-disulfonamide is sourced from PubChem (CID 91728635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).