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

C24H27ClN4O4S2 — CID 66801475

IUPAC5-chloro-N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
SMILESO=C1COc2c(cccc2N2CCN(CCCCNS(=O)(=O)c3cc4cc(Cl)ccc4s3)CC2)N1
InChIInChI=1S/C24H27ClN4O4S2/c25-18-6-7-21-17(14-18)15-23(34-21)35(31,32)26-8-1-2-9-28-10-12-29(13-11-28)20-5-3-4-19-24(20)33-16-22(30)27-19/h3-7,14-15,26H,1-2,8-13,16H2,(H,27,30)
InChIKeyHONKBLWMHJCIJN-UHFFFAOYSA-N
MW535.09 g/mol
LogP3.77
Rot. Bonds8

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

5-chloro-N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide (PubChem CID 66801475) has the molecular formula C24H27ClN4O4S2 and a molecular weight of 535.09 g/mol. Its IUPAC name is 5-chloro-N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
PubChem CID66801475
Molecular FormulaC24H27ClN4O4S2
Molecular Weight535.09 g/mol
Exact Mass534.12
IUPAC Name5-chloro-N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
SMILESO=C1COc2c(cccc2N2CCN(CCCCNS(=O)(=O)c3cc4cc(Cl)ccc4s3)CC2)N1
InChIInChI=1S/C24H27ClN4O4S2/c25-18-6-7-21-17(14-18)15-23(34-21)35(31,32)26-8-1-2-9-28-10-12-29(13-11-28)20-5-3-4-19-24(20)33-16-22(30)27-19/h3-7,14-15,26H,1-2,8-13,16H2,(H,27,30)
InChIKeyHONKBLWMHJCIJN-UHFFFAOYSA-N
XLogP3.77
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.09
LogP ≤ 53.77
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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Related Compounds

7-chloro-N-[3-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
CID 66801175
N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-4-propan-2-ylbenzenesulfonamide
CID 66801584
N-(3-aminopropyl)-5-chloro-1-benzothiophene-2-sulfonamide;hydrochloride
CID 119962251
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 90644078
3-[(5-chloro-1-benzothiophen-2-yl)sulfonylamino]propanamide
CID 71860322
4-(3-oxo-4H-1,4-benzoxazin-8-yl)-N-phenylpiperazine-1-carboxamide
CID 110664161
N-[3-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]propyl]naphthalene-2-sulfonamide
CID 66801179
3-chloro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
CID 66803561
5-chloro-N-[2-(propylamino)ethyl]-1-benzothiophene-2-sulfonamide
CID 120715854
1-(3-chlorophenyl)-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]methanesulfonamide
CID 42388921
8-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-4H-1,4-benzoxazin-3-one
CID 110664148
6-chloro-3-oxo-N-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexyl]-4H-1,4-benzoxazine-8-carboxamide
CID 14517247

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide (CID 66801475) is 5-chloro-N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide is O=C1COc2c(cccc2N2CCN(CCCCNS(=O)(=O)c3cc4cc(Cl)ccc4s3)CC2)N1.
What is the InChIKey of 5-chloro-N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?
The InChIKey is HONKBLWMHJCIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O4S2/c25-18-6-7-21-17(14-18)15-23(34-21)35(31,32)26-8-1-2-9-28-10-12-29(13-11-28)20-5-3-4-19-24(20)33-16-22(30)27-19/h3-7,14-15,26H,1-2,8-13,16H2,(H,27,30).
What are the key properties of 5-chloro-N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide?
5-chloro-N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide has a molecular weight of 535.09 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 66801475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).