N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide

C21H24ClFN4O3S — CID 56944082

IUPACN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H24ClFN4O3S/c22-18-15-16(7-8-19(18)23)31(28,29)24-9-3-4-10-26-11-13-27(14-12-26)21-17-5-1-2-6-20(17)30-25-21/h1-2,5-8,15,24H,3-4,9-14H2
InChIKeyRHNJWNWKMNDAAR-UHFFFAOYSA-N
MW466.97 g/mol
LogP3.50
Rot. Bonds8

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

N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide (PubChem CID 56944082) has the molecular formula C21H24ClFN4O3S and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide
PubChem CID56944082
Molecular FormulaC21H24ClFN4O3S
Molecular Weight466.97 g/mol
Exact Mass466.12
IUPAC NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H24ClFN4O3S/c22-18-15-16(7-8-19(18)23)31(28,29)24-9-3-4-10-26-11-13-27(14-12-26)21-17-5-1-2-6-20(17)30-25-21/h1-2,5-8,15,24H,3-4,9-14H2
InChIKeyRHNJWNWKMNDAAR-UHFFFAOYSA-N
XLogP3.50
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]naphthalene-2-sulfonamide
CID 66801158
3-chloro-4-fluoro-N-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propyl]benzenesulfonamide
CID 66801234
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3,4-dichlorobenzenesulfonamide
CID 66801263
N-(2-(4-(benzo[d]isoxazol-3-yl)piperazin-1-yl)ethyl)-4-fluorobenzamide
CID 49788939
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide
CID 56943599
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]thiophene-2-sulfonamide
CID 56944086
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 56944186
3,4-dichloro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide
CID 56944190
3-chloro-4-fluoro-N-[4-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]butyl]benzenesulfonamide
CID 56944191
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide
CID 56944664
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
CID 66800926
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
CID 66801018

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide (CID 56944082) is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide is O=S(=O)(NCCCCN1CCN(c2noc3ccccc23)CC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide?
The InChIKey is RHNJWNWKMNDAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O3S/c22-18-15-16(7-8-19(18)23)31(28,29)24-9-3-4-10-26-11-13-27(14-12-26)21-17-5-1-2-6-20(17)30-25-21/h1-2,5-8,15,24H,3-4,9-14H2.
What are the key properties of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide?
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide has a molecular weight of 466.97 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 56944082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).