N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide

C19H32N6O2S3 — CID 10162402

IUPACN-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide
SMILESCSc1nccc(-c2ccc(S(=O)(=O)NCCCNCCCCNCCCN)s2)n1
InChIInChI=1S/C19H32N6O2S3/c1-28-19-23-15-8-16(25-19)17-6-7-18(29-17)30(26,27)24-14-5-13-22-11-3-2-10-21-12-4-9-20/h6-8,15,21-22,24H,2-5,9-14,20H2,1H3
InChIKeyOMMCAQPJNOGTNH-UHFFFAOYSA-N
MW472.71 g/mol
LogP1.90
Rot. Bonds16

About N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide

N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide (PubChem CID 10162402) has the molecular formula C19H32N6O2S3 and a molecular weight of 472.71 g/mol. Its IUPAC name is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide
PubChem CID10162402
Molecular FormulaC19H32N6O2S3
Molecular Weight472.71 g/mol
Exact Mass472.17
IUPAC NameN-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide
SMILESCSc1nccc(-c2ccc(S(=O)(=O)NCCCNCCCCNCCCN)s2)n1
InChIInChI=1S/C19H32N6O2S3/c1-28-19-23-15-8-16(25-19)17-6-7-18(29-17)30(26,27)24-14-5-13-22-11-3-2-10-21-12-4-9-20/h6-8,15,21-22,24H,2-5,9-14,20H2,1H3
InChIKeyOMMCAQPJNOGTNH-UHFFFAOYSA-N
XLogP1.90
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.71
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide (CID 10162402) is N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide is CSc1nccc(-c2ccc(S(=O)(=O)NCCCNCCCCNCCCN)s2)n1.
What is the InChIKey of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide?
The InChIKey is OMMCAQPJNOGTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O2S3/c1-28-19-23-15-8-16(25-19)17-6-7-18(29-17)30(26,27)24-14-5-13-22-11-3-2-10-21-12-4-9-20/h6-8,15,21-22,24H,2-5,9-14,20H2,1H3.
What are the key properties of N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide?
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide has a molecular weight of 472.71 g/mol, XLogP of 1.90, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-aminopropylamino)butylamino]propyl]-5-(2-methylsulfanylpyrimidin-4-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 10162402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).