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

C22H28N4O3S — CID 56944664

IUPACN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCCCN2CCN(c3noc4ccccc34)CC2)c1
InChIInChI=1S/C22H28N4O3S/c1-18-7-6-8-19(17-18)30(27,28)23-11-4-5-12-25-13-15-26(16-14-25)22-20-9-2-3-10-21(20)29-24-22/h2-3,6-10,17,23H,4-5,11-16H2,1H3
InChIKeyUGKBAMPEXOAPEC-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.02
Rot. Bonds8

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

N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide (PubChem CID 56944664) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide
PubChem CID56944664
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCCCCN2CCN(c3noc4ccccc34)CC2)c1
InChIInChI=1S/C22H28N4O3S/c1-18-7-6-8-19(17-18)30(27,28)23-11-4-5-12-25-13-15-26(16-14-25)22-20-9-2-3-10-21(20)29-24-22/h2-3,6-10,17,23H,4-5,11-16H2,1H3
InChIKeyUGKBAMPEXOAPEC-UHFFFAOYSA-N
XLogP3.02
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide (CID 56944664) is N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NCCCCN2CCN(c3noc4ccccc34)CC2)c1.
What is the InChIKey of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide?
The InChIKey is UGKBAMPEXOAPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-18-7-6-8-19(17-18)30(27,28)23-11-4-5-12-25-13-15-26(16-14-25)22-20-9-2-3-10-21(20)29-24-22/h2-3,6-10,17,23H,4-5,11-16H2,1H3.
What are the key properties of N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide?
N-[4-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide has a molecular weight of 428.56 g/mol, XLogP of 3.02, 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-methylbenzenesulfonamide is sourced from PubChem (CID 56944664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).