N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3,4-dichlorobenzenesulfonamide

C20H22Cl2N4O3S — CID 66801673

IUPACN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3,4-dichlorobenzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl2N4O3S/c21-17-7-6-15(14-18(17)22)30(27,28)23-8-3-9-25-10-12-26(13-11-25)20-16-4-1-2-5-19(16)29-24-20/h1-2,4-7,14,23H,3,8-13H2
InChIKeyOEUUOVONAQZIBE-UHFFFAOYSA-N
MW469.39 g/mol
LogP3.63
Rot. Bonds7

About N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3,4-dichlorobenzenesulfonamide

N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3,4-dichlorobenzenesulfonamide (PubChem CID 66801673) has the molecular formula C20H22Cl2N4O3S and a molecular weight of 469.39 g/mol. Its IUPAC name is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3,4-dichlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3,4-dichlorobenzenesulfonamide
PubChem CID66801673
Molecular FormulaC20H22Cl2N4O3S
Molecular Weight469.39 g/mol
Exact Mass468.08
IUPAC NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3,4-dichlorobenzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl2N4O3S/c21-17-7-6-15(14-18(17)22)30(27,28)23-8-3-9-25-10-12-26(13-11-25)20-16-4-1-2-5-19(16)29-24-20/h1-2,4-7,14,23H,3,8-13H2
InChIKeyOEUUOVONAQZIBE-UHFFFAOYSA-N
XLogP3.63
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3,4-dichlorobenzenesulfonamide?
The IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3,4-dichlorobenzenesulfonamide (CID 66801673) is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3,4-dichlorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3,4-dichlorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3,4-dichlorobenzenesulfonamide is O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3,4-dichlorobenzenesulfonamide?
The InChIKey is OEUUOVONAQZIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O3S/c21-17-7-6-15(14-18(17)22)30(27,28)23-8-3-9-25-10-12-26(13-11-25)20-16-4-1-2-5-19(16)29-24-20/h1-2,4-7,14,23H,3,8-13H2.
What are the key properties of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3,4-dichlorobenzenesulfonamide?
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3,4-dichlorobenzenesulfonamide has a molecular weight of 469.39 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3,4-dichlorobenzenesulfonamide is sourced from PubChem (CID 66801673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).