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

C22H24N4O3S2 — CID 90644077

IUPACN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccccc2s1
InChIInChI=1S/C22H24N4O3S2/c27-31(28,21-16-17-6-1-4-9-20(17)30-21)23-10-5-11-25-12-14-26(15-13-25)22-18-7-2-3-8-19(18)29-24-22/h1-4,6-9,16,23H,5,10-15H2
InChIKeyDCFQCUAMUNSALM-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.53
Rot. Bonds7

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

N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide (PubChem CID 90644077) has the molecular formula C22H24N4O3S2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide
PubChem CID90644077
Molecular FormulaC22H24N4O3S2
Molecular Weight456.59 g/mol
Exact Mass456.13
IUPAC NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccccc2s1
InChIInChI=1S/C22H24N4O3S2/c27-31(28,21-16-17-6-1-4-9-20(17)30-21)23-10-5-11-25-12-14-26(15-13-25)22-18-7-2-3-8-19(18)29-24-22/h1-4,6-9,16,23H,5,10-15H2
InChIKeyDCFQCUAMUNSALM-UHFFFAOYSA-N
XLogP3.53
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide (CID 90644077) is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide is O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccccc2s1.
What is the InChIKey of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is DCFQCUAMUNSALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S2/c27-31(28,21-16-17-6-1-4-9-20(17)30-21)23-10-5-11-25-12-14-26(15-13-25)22-18-7-2-3-8-19(18)29-24-22/h1-4,6-9,16,23H,5,10-15H2.
What are the key properties of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide?
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 456.59 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 90644077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).