5-[[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-hydroxymethyl]-3-(butylamino)-2-phenoxybenzenesulfonamide

C25H40N6O4S — CID 91467354

IUPAC5-[[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-hydroxymethyl]-3-(butylamino)-2-phenoxybenzenesulfonamide
SMILESCCCCNc1cc(C(O)NCCN2CCN(CCN)CC2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C25H40N6O4S/c1-2-3-10-28-22-18-20(25(32)29-11-13-31-16-14-30(12-9-26)15-17-31)19-23(36(27,33)34)24(22)35-21-7-5-4-6-8-21/h4-8,18-19,25,28-29,32H,2-3,9-17,26H2,1H3,(H2,27,33,34)
InChIKeySRVKPELJIUZRLY-UHFFFAOYSA-N
MW520.70 g/mol
LogP1.50
Rot. Bonds14

About 5-[[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-hydroxymethyl]-3-(butylamino)-2-phenoxybenzenesulfonamide

5-[[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-hydroxymethyl]-3-(butylamino)-2-phenoxybenzenesulfonamide (PubChem CID 91467354) has the molecular formula C25H40N6O4S and a molecular weight of 520.70 g/mol. Its IUPAC name is 5-[[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-hydroxymethyl]-3-(butylamino)-2-phenoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-hydroxymethyl]-3-(butylamino)-2-phenoxybenzenesulfonamide
PubChem CID91467354
Molecular FormulaC25H40N6O4S
Molecular Weight520.70 g/mol
Exact Mass520.28
IUPAC Name5-[[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-hydroxymethyl]-3-(butylamino)-2-phenoxybenzenesulfonamide
SMILESCCCCNc1cc(C(O)NCCN2CCN(CCN)CC2)cc(S(N)(=O)=O)c1Oc1ccccc1
InChIInChI=1S/C25H40N6O4S/c1-2-3-10-28-22-18-20(25(32)29-11-13-31-16-14-30(12-9-26)15-17-31)19-23(36(27,33)34)24(22)35-21-7-5-4-6-8-21/h4-8,18-19,25,28-29,32H,2-3,9-17,26H2,1H3,(H2,27,33,34)
InChIKeySRVKPELJIUZRLY-UHFFFAOYSA-N
XLogP1.50
TPSA146.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.70
LogP ≤ 51.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 5-[[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-hydroxymethyl]-3-(butylamino)-2-phenoxybenzenesulfonamide 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 5-[[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-hydroxymethyl]-3-(butylamino)-2-phenoxybenzenesulfonamide?
The IUPAC name of 5-[[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-hydroxymethyl]-3-(butylamino)-2-phenoxybenzenesulfonamide (CID 91467354) is 5-[[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-hydroxymethyl]-3-(butylamino)-2-phenoxybenzenesulfonamide.
What is the SMILES notation for 5-[[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-hydroxymethyl]-3-(butylamino)-2-phenoxybenzenesulfonamide?
The canonical SMILES for 5-[[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-hydroxymethyl]-3-(butylamino)-2-phenoxybenzenesulfonamide is CCCCNc1cc(C(O)NCCN2CCN(CCN)CC2)cc(S(N)(=O)=O)c1Oc1ccccc1.
What is the InChIKey of 5-[[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-hydroxymethyl]-3-(butylamino)-2-phenoxybenzenesulfonamide?
The InChIKey is SRVKPELJIUZRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N6O4S/c1-2-3-10-28-22-18-20(25(32)29-11-13-31-16-14-30(12-9-26)15-17-31)19-23(36(27,33)34)24(22)35-21-7-5-4-6-8-21/h4-8,18-19,25,28-29,32H,2-3,9-17,26H2,1H3,(H2,27,33,34).
What are the key properties of 5-[[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-hydroxymethyl]-3-(butylamino)-2-phenoxybenzenesulfonamide?
5-[[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-hydroxymethyl]-3-(butylamino)-2-phenoxybenzenesulfonamide has a molecular weight of 520.70 g/mol, XLogP of 1.50, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(2-aminoethyl)piperazin-1-yl]ethylamino]-hydroxymethyl]-3-(butylamino)-2-phenoxybenzenesulfonamide is sourced from PubChem (CID 91467354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).