N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide

C22H23ClN4O3S2 — CID 90644078

IUPACN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C22H23ClN4O3S2/c23-17-7-6-16-14-21(31-20(16)15-17)32(28,29)24-8-3-9-26-10-12-27(13-11-26)22-18-4-1-2-5-19(18)30-25-22/h1-2,4-7,14-15,24H,3,8-13H2
InChIKeyUYSWWUHGOKVFCN-UHFFFAOYSA-N
MW491.04 g/mol
LogP4.19
Rot. Bonds7

About N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide

N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide (PubChem CID 90644078) has the molecular formula C22H23ClN4O3S2 and a molecular weight of 491.04 g/mol. Its IUPAC name is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide
PubChem CID90644078
Molecular FormulaC22H23ClN4O3S2
Molecular Weight491.04 g/mol
Exact Mass490.09
IUPAC NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccc(Cl)cc2s1
InChIInChI=1S/C22H23ClN4O3S2/c23-17-7-6-16-14-21(31-20(16)15-17)32(28,29)24-8-3-9-26-10-12-27(13-11-26)22-18-4-1-2-5-19(18)30-25-22/h1-2,4-7,14-15,24H,3,8-13H2
InChIKeyUYSWWUHGOKVFCN-UHFFFAOYSA-N
XLogP4.19
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 54.19
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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Related Compounds

N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-fluorobenzenesulfonamide
CID 66801542
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethyl)benzenesulfonamide
CID 66801027
3-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-2,4-dione
CID 13232481
5-chloro-N-[4-[4-(3-oxo-4H-1,4-benzoxazin-8-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-sulfonamide
CID 66801475
3-[4-(3-phenylbutyl)piperazin-1-yl]-1,2-benzoxazole
CID 70968716
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]isoquinoline-4-sulfonamide;hydrochloride
CID 57398618
2-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-1,3-thiazolidine-4,5-dione
CID 88718547
3-(4-methylpiperazin-1-yl)-1,2-benzoxazole
CID 21029567
6-chloro-4-[3-(4-isoquinolin-1-ylpiperazin-1-yl)propylamino]chromen-2-one
CID 155558181
N-(3-aminopropyl)-5-chloro-1-benzothiophene-2-sulfonamide;hydrochloride
CID 119962251
1-(1-benzothiophen-5-yl)-2-[2-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]ethoxy]ethanol
CID 139810907
2,5-dichloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 42388791

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide?
The IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide (CID 90644078) is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide?
The canonical SMILES for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide is O=S(=O)(NCCCN1CCN(c2noc3ccccc23)CC1)c1cc2ccc(Cl)cc2s1.
What is the InChIKey of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide?
The InChIKey is UYSWWUHGOKVFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S2/c23-17-7-6-16-14-21(31-20(16)15-17)32(28,29)24-8-3-9-26-10-12-27(13-11-26)22-18-4-1-2-5-19(18)30-25-22/h1-2,4-7,14-15,24H,3,8-13H2.
What are the key properties of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide?
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide has a molecular weight of 491.04 g/mol, XLogP of 4.19, 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]-6-chloro-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 90644078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).