N-[4-(phenylsulfanylamino)butyl]benzenesulfonamide

C16H20N2O2S2 — CID 163657424

IUPACN-[4-(phenylsulfanylamino)butyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCNSc1ccccc1)c1ccccc1
InChIInChI=1S/C16H20N2O2S2/c19-22(20,16-11-5-2-6-12-16)18-14-8-7-13-17-21-15-9-3-1-4-10-15/h1-6,9-12,17-18H,7-8,13-14H2
InChIKeyIRLVILPQQLUPRV-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.04
Rot. Bonds9

About N-[4-(phenylsulfanylamino)butyl]benzenesulfonamide

N-[4-(phenylsulfanylamino)butyl]benzenesulfonamide (PubChem CID 163657424) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is N-[4-(phenylsulfanylamino)butyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(phenylsulfanylamino)butyl]benzenesulfonamide
PubChem CID163657424
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC NameN-[4-(phenylsulfanylamino)butyl]benzenesulfonamide
SMILESO=S(=O)(NCCCCNSc1ccccc1)c1ccccc1
InChIInChI=1S/C16H20N2O2S2/c19-22(20,16-11-5-2-6-12-16)18-14-8-7-13-17-21-15-9-3-1-4-10-15/h1-6,9-12,17-18H,7-8,13-14H2
InChIKeyIRLVILPQQLUPRV-UHFFFAOYSA-N
XLogP3.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromobutyl)benzenesulfonamide
CID 106846700
N-(4-iodobutyl)benzenesulfonamide
CID 106846581
N-tridecylbenzenesulfonamide
CID 3514704
N-[2-[2-(benzenesulfonamido)ethylamino]ethyl]benzenesulfonamide
CID 58729757
N-[3-[3-(benzenesulfonamido)propyl-methylamino]propyl]benzenesulfonamide
CID 58729767
N-(2-iodoethyl)benzenesulfonamide
CID 68718657
6-(benzenesulfonamido)-N-hydroxyhexanamide
CID 11601667
N-[5-(diethylamino)pentyl]benzenesulfonamide
CID 110444587
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
N-(4-aminopentyl)benzenesulfonamide
CID 106125730
N-pentyl-4-phenylbenzenesulfonamide
CID 3666440
N-(4-aminobutyl)-4-phenylbenzenesulfonamide
CID 11601917

Frequently Asked Questions

What is the IUPAC name of N-[4-(phenylsulfanylamino)butyl]benzenesulfonamide?
The IUPAC name of N-[4-(phenylsulfanylamino)butyl]benzenesulfonamide (CID 163657424) is N-[4-(phenylsulfanylamino)butyl]benzenesulfonamide.
What is the SMILES notation for N-[4-(phenylsulfanylamino)butyl]benzenesulfonamide?
The canonical SMILES for N-[4-(phenylsulfanylamino)butyl]benzenesulfonamide is O=S(=O)(NCCCCNSc1ccccc1)c1ccccc1.
What is the InChIKey of N-[4-(phenylsulfanylamino)butyl]benzenesulfonamide?
The InChIKey is IRLVILPQQLUPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c19-22(20,16-11-5-2-6-12-16)18-14-8-7-13-17-21-15-9-3-1-4-10-15/h1-6,9-12,17-18H,7-8,13-14H2.
What are the key properties of N-[4-(phenylsulfanylamino)butyl]benzenesulfonamide?
N-[4-(phenylsulfanylamino)butyl]benzenesulfonamide has a molecular weight of 336.48 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(phenylsulfanylamino)butyl]benzenesulfonamide is sourced from PubChem (CID 163657424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).