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

C23H26N4O3S2 — CID 66801333

IUPACN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccccc2s1
InChIInChI=1S/C23H26N4O3S2/c28-32(29,22-17-18-7-1-4-10-21(18)31-22)24-11-5-6-12-26-13-15-27(16-14-26)23-19-8-2-3-9-20(19)30-25-23/h1-4,7-10,17,24H,5-6,11-16H2
InChIKeyJYPDEXJCUSDKRF-UHFFFAOYSA-N
MW470.62 g/mol
LogP3.92
Rot. Bonds8

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

N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide (PubChem CID 66801333) has the molecular formula C23H26N4O3S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
PubChem CID66801333
Molecular FormulaC23H26N4O3S2
Molecular Weight470.62 g/mol
Exact Mass470.14
IUPAC NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccccc2s1
InChIInChI=1S/C23H26N4O3S2/c28-32(29,22-17-18-7-1-4-10-21(18)31-22)24-11-5-6-12-26-13-15-27(16-14-26)23-19-8-2-3-9-20(19)30-25-23/h1-4,7-10,17,24H,5-6,11-16H2
InChIKeyJYPDEXJCUSDKRF-UHFFFAOYSA-N
XLogP3.92
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.92
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-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide (CID 66801333) is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide is O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccccc2s1.
What is the InChIKey of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is JYPDEXJCUSDKRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S2/c28-32(29,22-17-18-7-1-4-10-21(18)31-22)24-11-5-6-12-26-13-15-27(16-14-26)23-19-8-2-3-9-20(19)30-25-23/h1-4,7-10,17,24H,5-6,11-16H2.
What are the key properties of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 470.62 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 66801333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).