N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide

C21H26N4O3S — CID 90644074

IUPACN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCCN2CCN(c3noc4ccccc34)CC2)c1
InChIInChI=1S/C21H26N4O3S/c1-17-6-4-7-18(16-17)29(26,27)22-10-5-11-24-12-14-25(15-13-24)21-19-8-2-3-9-20(19)28-23-21/h2-4,6-9,16,22H,5,10-15H2,1H3
InChIKeyNYRDAOIKGSCMQF-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.63
Rot. Bonds7

About N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide

N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide (PubChem CID 90644074) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide
PubChem CID90644074
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC NameN-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCCN2CCN(c3noc4ccccc34)CC2)c1
InChIInChI=1S/C21H26N4O3S/c1-17-6-4-7-18(16-17)29(26,27)22-10-5-11-24-12-14-25(15-13-24)21-19-8-2-3-9-20(19)28-23-21/h2-4,6-9,16,22H,5,10-15H2,1H3
InChIKeyNYRDAOIKGSCMQF-UHFFFAOYSA-N
XLogP2.63
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide (CID 90644074) is N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NCCCN2CCN(c3noc4ccccc34)CC2)c1.
What is the InChIKey of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide?
The InChIKey is NYRDAOIKGSCMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-17-6-4-7-18(16-17)29(26,27)22-10-5-11-24-12-14-25(15-13-24)21-19-8-2-3-9-20(19)28-23-21/h2-4,6-9,16,22H,5,10-15H2,1H3.
What are the key properties of N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide?
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide has a molecular weight of 414.53 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 90644074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).