N-[2-(disulfanyl)propan-2-ylsulfamoyl]aniline

C9H14N2O2S3 — CID 137482567

IUPACN-[2-(disulfanyl)propan-2-ylsulfamoyl]aniline
SMILESCC(C)(NS(=O)(=O)Nc1ccccc1)SS
InChIInChI=1S/C9H14N2O2S3/c1-9(2,15-14)11-16(12,13)10-8-6-4-3-5-7-8/h3-7,10-11,14H,1-2H3
InChIKeyAKLJSNKJHRMGDI-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.25
Rot. Bonds5

About N-[2-(disulfanyl)propan-2-ylsulfamoyl]aniline

N-[2-(disulfanyl)propan-2-ylsulfamoyl]aniline (PubChem CID 137482567) has the molecular formula C9H14N2O2S3 and a molecular weight of 278.42 g/mol. Its IUPAC name is N-[2-(disulfanyl)propan-2-ylsulfamoyl]aniline.

Molecular Properties

Compound NameN-[2-(disulfanyl)propan-2-ylsulfamoyl]aniline
PubChem CID137482567
Molecular FormulaC9H14N2O2S3
Molecular Weight278.42 g/mol
Exact Mass278.02
IUPAC NameN-[2-(disulfanyl)propan-2-ylsulfamoyl]aniline
SMILESCC(C)(NS(=O)(=O)Nc1ccccc1)SS
InChIInChI=1S/C9H14N2O2S3/c1-9(2,15-14)11-16(12,13)10-8-6-4-3-5-7-8/h3-7,10-11,14H,1-2H3
InChIKeyAKLJSNKJHRMGDI-UHFFFAOYSA-N
XLogP2.25
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis(phenylsulfamoyl)benzene-1,4-diamine
CID 139179736
ethane;N-(methylsulfamoyl)aniline
CID 91119809
1,1,1-tribromo-N-phenylmethanesulfonamide
CID 23576861
N-phenylsulfamoyl chloride
CID 11564615
CID 23176875
CID 23176875
3-bromo-N-(tert-butylsulfamoyl)aniline
CID 104516899
aniline;N-phenylmethanesulfonamide
CID 157318284
benzene;(sulfamoylamino)benzene
CID 174742453
phenylsulfamic acid
CID 160771078
2-methyl-N-phenylbenzenesulfonamide
CID 3017048
diazene;ethane;N-phenylmethanesulfonamide
CID 164925961
2-[3-(tert-butylsulfamoylamino)phenyl]acetic acid
CID 113421766

Frequently Asked Questions

What is the IUPAC name of N-[2-(disulfanyl)propan-2-ylsulfamoyl]aniline?
The IUPAC name of N-[2-(disulfanyl)propan-2-ylsulfamoyl]aniline (CID 137482567) is N-[2-(disulfanyl)propan-2-ylsulfamoyl]aniline.
What is the SMILES notation for N-[2-(disulfanyl)propan-2-ylsulfamoyl]aniline?
The canonical SMILES for N-[2-(disulfanyl)propan-2-ylsulfamoyl]aniline is CC(C)(NS(=O)(=O)Nc1ccccc1)SS.
What is the InChIKey of N-[2-(disulfanyl)propan-2-ylsulfamoyl]aniline?
The InChIKey is AKLJSNKJHRMGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S3/c1-9(2,15-14)11-16(12,13)10-8-6-4-3-5-7-8/h3-7,10-11,14H,1-2H3.
What are the key properties of N-[2-(disulfanyl)propan-2-ylsulfamoyl]aniline?
N-[2-(disulfanyl)propan-2-ylsulfamoyl]aniline has a molecular weight of 278.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(disulfanyl)propan-2-ylsulfamoyl]aniline is sourced from PubChem (CID 137482567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).