4-chloro-N-[[5-[[6-[3-[4-[3-(ethylamino)propylamino]butylamino]propylamino]-6-oxohexyl]sulfamoyl]thiophen-2-yl]methyl]benzamide

C30H49ClN6O4S2 — CID 70805774

IUPAC4-chloro-N-[[5-[[6-[3-[4-[3-(ethylamino)propylamino]butylamino]propylamino]-6-oxohexyl]sulfamoyl]thiophen-2-yl]methyl]benzamide
SMILESCCNCCCNCCCCNCCCNC(=O)CCCCCNS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C30H49ClN6O4S2/c1-2-32-19-8-20-33-17-6-7-18-34-21-9-22-35-28(38)10-4-3-5-23-37-43(40,41)29-16-15-27(42-29)24-36-30(39)25-11-13-26(31)14-12-25/h11-16,32-34,37H,2-10,17-24H2,1H3,(H,35,38)(H,36,39)
InChIKeyPQCZWYWUQBBUES-UHFFFAOYSA-N
MW657.35 g/mol
LogP3.64
Rot. Bonds25

About 4-chloro-N-[[5-[[6-[3-[4-[3-(ethylamino)propylamino]butylamino]propylamino]-6-oxohexyl]sulfamoyl]thiophen-2-yl]methyl]benzamide

4-chloro-N-[[5-[[6-[3-[4-[3-(ethylamino)propylamino]butylamino]propylamino]-6-oxohexyl]sulfamoyl]thiophen-2-yl]methyl]benzamide (PubChem CID 70805774) has the molecular formula C30H49ClN6O4S2 and a molecular weight of 657.35 g/mol. Its IUPAC name is 4-chloro-N-[[5-[[6-[3-[4-[3-(ethylamino)propylamino]butylamino]propylamino]-6-oxohexyl]sulfamoyl]thiophen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[5-[[6-[3-[4-[3-(ethylamino)propylamino]butylamino]propylamino]-6-oxohexyl]sulfamoyl]thiophen-2-yl]methyl]benzamide
PubChem CID70805774
Molecular FormulaC30H49ClN6O4S2
Molecular Weight657.35 g/mol
Exact Mass656.29
IUPAC Name4-chloro-N-[[5-[[6-[3-[4-[3-(ethylamino)propylamino]butylamino]propylamino]-6-oxohexyl]sulfamoyl]thiophen-2-yl]methyl]benzamide
SMILESCCNCCCNCCCCNCCCNC(=O)CCCCCNS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2)s1
InChIInChI=1S/C30H49ClN6O4S2/c1-2-32-19-8-20-33-17-6-7-18-34-21-9-22-35-28(38)10-4-3-5-23-37-43(40,41)29-16-15-27(42-29)24-36-30(39)25-11-13-26(31)14-12-25/h11-16,32-34,37H,2-10,17-24H2,1H3,(H,35,38)(H,36,39)
InChIKeyPQCZWYWUQBBUES-UHFFFAOYSA-N
XLogP3.64
TPSA140.46 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.35
LogP ≤ 53.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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 4-chloro-N-[[5-[[6-[3-[4-[3-(ethylamino)propylamino]butylamino]propylamino]-6-oxohexyl]sulfamoyl]thiophen-2-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[5-[[6-[3-[4-[3-(ethylamino)propylamino]butylamino]propylamino]-6-oxohexyl]sulfamoyl]thiophen-2-yl]methyl]benzamide (CID 70805774) is 4-chloro-N-[[5-[[6-[3-[4-[3-(ethylamino)propylamino]butylamino]propylamino]-6-oxohexyl]sulfamoyl]thiophen-2-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[5-[[6-[3-[4-[3-(ethylamino)propylamino]butylamino]propylamino]-6-oxohexyl]sulfamoyl]thiophen-2-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[5-[[6-[3-[4-[3-(ethylamino)propylamino]butylamino]propylamino]-6-oxohexyl]sulfamoyl]thiophen-2-yl]methyl]benzamide is CCNCCCNCCCCNCCCNC(=O)CCCCCNS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2)s1.
What is the InChIKey of 4-chloro-N-[[5-[[6-[3-[4-[3-(ethylamino)propylamino]butylamino]propylamino]-6-oxohexyl]sulfamoyl]thiophen-2-yl]methyl]benzamide?
The InChIKey is PQCZWYWUQBBUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49ClN6O4S2/c1-2-32-19-8-20-33-17-6-7-18-34-21-9-22-35-28(38)10-4-3-5-23-37-43(40,41)29-16-15-27(42-29)24-36-30(39)25-11-13-26(31)14-12-25/h11-16,32-34,37H,2-10,17-24H2,1H3,(H,35,38)(H,36,39).
What are the key properties of 4-chloro-N-[[5-[[6-[3-[4-[3-(ethylamino)propylamino]butylamino]propylamino]-6-oxohexyl]sulfamoyl]thiophen-2-yl]methyl]benzamide?
4-chloro-N-[[5-[[6-[3-[4-[3-(ethylamino)propylamino]butylamino]propylamino]-6-oxohexyl]sulfamoyl]thiophen-2-yl]methyl]benzamide has a molecular weight of 657.35 g/mol, XLogP of 3.64, 25 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[5-[[6-[3-[4-[3-(ethylamino)propylamino]butylamino]propylamino]-6-oxohexyl]sulfamoyl]thiophen-2-yl]methyl]benzamide is sourced from PubChem (CID 70805774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).