5-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide

C23H25ClN4O4S2 — CID 66801215

IUPAC5-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide
SMILESO=C1COc2c(cccc2N2CCN(CCCNS(=O)(=O)c3cc4cc(Cl)ccc4s3)CC2)N1
InChIInChI=1S/C23H25ClN4O4S2/c24-17-5-6-20-16(13-17)14-22(33-20)34(30,31)25-7-2-8-27-9-11-28(12-10-27)19-4-1-3-18-23(19)32-15-21(29)26-18/h1,3-6,13-14,25H,2,7-12,15H2,(H,26,29)
InChIKeyFYVSEFCGZISKPU-UHFFFAOYSA-N
MW521.06 g/mol
LogP3.38
Rot. Bonds7

About 5-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide

5-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide (PubChem CID 66801215) has the molecular formula C23H25ClN4O4S2 and a molecular weight of 521.06 g/mol. Its IUPAC name is 5-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide
PubChem CID66801215
Molecular FormulaC23H25ClN4O4S2
Molecular Weight521.06 g/mol
Exact Mass520.10
IUPAC Name5-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide
SMILESO=C1COc2c(cccc2N2CCN(CCCNS(=O)(=O)c3cc4cc(Cl)ccc4s3)CC2)N1
InChIInChI=1S/C23H25ClN4O4S2/c24-17-5-6-20-16(13-17)14-22(33-20)34(30,31)25-7-2-8-27-9-11-28(12-10-27)19-4-1-3-18-23(19)32-15-21(29)26-18/h1,3-6,13-14,25H,2,7-12,15H2,(H,26,29)
InChIKeyFYVSEFCGZISKPU-UHFFFAOYSA-N
XLogP3.38
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.06
LogP ≤ 53.38
H-Bond Donors ≤ 52
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 5-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide (CID 66801215) is 5-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide is O=C1COc2c(cccc2N2CCN(CCCNS(=O)(=O)c3cc4cc(Cl)ccc4s3)CC2)N1.
What is the InChIKey of 5-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is FYVSEFCGZISKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4S2/c24-17-5-6-20-16(13-17)14-22(33-20)34(30,31)25-7-2-8-27-9-11-28(12-10-27)19-4-1-3-18-23(19)32-15-21(29)26-18/h1,3-6,13-14,25H,2,7-12,15H2,(H,26,29).
What are the key properties of 5-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide?
5-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 521.06 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 66801215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).