1-(diethylamino)ethyl 4-[4-[bis(2-methylsulfonylethyl)amino]phenyl]butanoate;hydrobromide

C22H39BrN2O6S2 — CID 68856085

IUPAC1-(diethylamino)ethyl 4-[4-[bis(2-methylsulfonylethyl)amino]phenyl]butanoate;hydrobromide
SMILESBr.CCN(CC)C(C)OC(=O)CCCc1ccc(N(CCS(C)(=O)=O)CCS(C)(=O)=O)cc1
InChIInChI=1S/C22H38N2O6S2.BrH/c1-6-23(7-2)19(3)30-22(25)10-8-9-20-11-13-21(14-12-20)24(15-17-31(4,26)27)16-18-32(5,28)29;/h11-14,19H,6-10,15-18H2,1-5H3;1H
InChIKeyAFVNCDFNFHLKHG-UHFFFAOYSA-N
MW571.60 g/mol
LogP2.71
Rot. Bonds15

About 1-(diethylamino)ethyl 4-[4-[bis(2-methylsulfonylethyl)amino]phenyl]butanoate;hydrobromide

1-(diethylamino)ethyl 4-[4-[bis(2-methylsulfonylethyl)amino]phenyl]butanoate;hydrobromide (PubChem CID 68856085) has the molecular formula C22H39BrN2O6S2 and a molecular weight of 571.60 g/mol. Its IUPAC name is 1-(diethylamino)ethyl 4-[4-[bis(2-methylsulfonylethyl)amino]phenyl]butanoate;hydrobromide.

Molecular Properties

Compound Name1-(diethylamino)ethyl 4-[4-[bis(2-methylsulfonylethyl)amino]phenyl]butanoate;hydrobromide
PubChem CID68856085
Molecular FormulaC22H39BrN2O6S2
Molecular Weight571.60 g/mol
Exact Mass570.14
IUPAC Name1-(diethylamino)ethyl 4-[4-[bis(2-methylsulfonylethyl)amino]phenyl]butanoate;hydrobromide
SMILESBr.CCN(CC)C(C)OC(=O)CCCc1ccc(N(CCS(C)(=O)=O)CCS(C)(=O)=O)cc1
InChIInChI=1S/C22H38N2O6S2.BrH/c1-6-23(7-2)19(3)30-22(25)10-8-9-20-11-13-21(14-12-20)24(15-17-31(4,26)27)16-18-32(5,28)29;/h11-14,19H,6-10,15-18H2,1-5H3;1H
InChIKeyAFVNCDFNFHLKHG-UHFFFAOYSA-N
XLogP2.71
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.60
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)ethyl 4-[4-[bis(2-methylsulfonylethyl)amino]phenyl]butanoate;hydrobromide?
The IUPAC name of 1-(diethylamino)ethyl 4-[4-[bis(2-methylsulfonylethyl)amino]phenyl]butanoate;hydrobromide (CID 68856085) is 1-(diethylamino)ethyl 4-[4-[bis(2-methylsulfonylethyl)amino]phenyl]butanoate;hydrobromide.
What is the SMILES notation for 1-(diethylamino)ethyl 4-[4-[bis(2-methylsulfonylethyl)amino]phenyl]butanoate;hydrobromide?
The canonical SMILES for 1-(diethylamino)ethyl 4-[4-[bis(2-methylsulfonylethyl)amino]phenyl]butanoate;hydrobromide is Br.CCN(CC)C(C)OC(=O)CCCc1ccc(N(CCS(C)(=O)=O)CCS(C)(=O)=O)cc1.
What is the InChIKey of 1-(diethylamino)ethyl 4-[4-[bis(2-methylsulfonylethyl)amino]phenyl]butanoate;hydrobromide?
The InChIKey is AFVNCDFNFHLKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O6S2.BrH/c1-6-23(7-2)19(3)30-22(25)10-8-9-20-11-13-21(14-12-20)24(15-17-31(4,26)27)16-18-32(5,28)29;/h11-14,19H,6-10,15-18H2,1-5H3;1H.
What are the key properties of 1-(diethylamino)ethyl 4-[4-[bis(2-methylsulfonylethyl)amino]phenyl]butanoate;hydrobromide?
1-(diethylamino)ethyl 4-[4-[bis(2-methylsulfonylethyl)amino]phenyl]butanoate;hydrobromide has a molecular weight of 571.60 g/mol, XLogP of 2.71, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)ethyl 4-[4-[bis(2-methylsulfonylethyl)amino]phenyl]butanoate;hydrobromide is sourced from PubChem (CID 68856085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).