N-[2-[4-(3,4-diaminophenyl)phenyl]propyl]propane-2-sulfonamide

C18H25N3O2S — CID 59120708

IUPACN-[2-[4-(3,4-diaminophenyl)phenyl]propyl]propane-2-sulfonamide
SMILESCC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(N)c(N)c2)cc1
InChIInChI=1S/C18H25N3O2S/c1-12(2)24(22,23)21-11-13(3)14-4-6-15(7-5-14)16-8-9-17(19)18(20)10-16/h4-10,12-13,21H,11,19-20H2,1-3H3
InChIKeyJAICCHQUGDBPPX-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.95
Rot. Bonds6

About N-[2-[4-(3,4-diaminophenyl)phenyl]propyl]propane-2-sulfonamide

N-[2-[4-(3,4-diaminophenyl)phenyl]propyl]propane-2-sulfonamide (PubChem CID 59120708) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-[2-[4-(3,4-diaminophenyl)phenyl]propyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[4-(3,4-diaminophenyl)phenyl]propyl]propane-2-sulfonamide
PubChem CID59120708
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-[2-[4-(3,4-diaminophenyl)phenyl]propyl]propane-2-sulfonamide
SMILESCC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(N)c(N)c2)cc1
InChIInChI=1S/C18H25N3O2S/c1-12(2)24(22,23)21-11-13(3)14-4-6-15(7-5-14)16-8-9-17(19)18(20)10-16/h4-10,12-13,21H,11,19-20H2,1-3H3
InChIKeyJAICCHQUGDBPPX-UHFFFAOYSA-N
XLogP2.95
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,4-diaminophenyl)phenyl]propyl]propane-2-sulfonamide?
The IUPAC name of N-[2-[4-(3,4-diaminophenyl)phenyl]propyl]propane-2-sulfonamide (CID 59120708) is N-[2-[4-(3,4-diaminophenyl)phenyl]propyl]propane-2-sulfonamide.
What is the SMILES notation for N-[2-[4-(3,4-diaminophenyl)phenyl]propyl]propane-2-sulfonamide?
The canonical SMILES for N-[2-[4-(3,4-diaminophenyl)phenyl]propyl]propane-2-sulfonamide is CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(N)c(N)c2)cc1.
What is the InChIKey of N-[2-[4-(3,4-diaminophenyl)phenyl]propyl]propane-2-sulfonamide?
The InChIKey is JAICCHQUGDBPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-12(2)24(22,23)21-11-13(3)14-4-6-15(7-5-14)16-8-9-17(19)18(20)10-16/h4-10,12-13,21H,11,19-20H2,1-3H3.
What are the key properties of N-[2-[4-(3,4-diaminophenyl)phenyl]propyl]propane-2-sulfonamide?
N-[2-[4-(3,4-diaminophenyl)phenyl]propyl]propane-2-sulfonamide has a molecular weight of 347.48 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,4-diaminophenyl)phenyl]propyl]propane-2-sulfonamide is sourced from PubChem (CID 59120708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).