N-(3-aminopropyl)-N-(2-methylpropyl)-3-(morpholin-4-ylmethyl)-1-benzofuran-5-sulfonamide

C20H31N3O4S — CID 70911200

IUPACN-(3-aminopropyl)-N-(2-methylpropyl)-3-(morpholin-4-ylmethyl)-1-benzofuran-5-sulfonamide
SMILESCC(C)CN(CCCN)S(=O)(=O)c1ccc2occ(CN3CCOCC3)c2c1
InChIInChI=1S/C20H31N3O4S/c1-16(2)13-23(7-3-6-21)28(24,25)18-4-5-20-19(12-18)17(15-27-20)14-22-8-10-26-11-9-22/h4-5,12,15-16H,3,6-11,13-14,21H2,1-2H3
InChIKeyRBAFWTIOSVLMAN-UHFFFAOYSA-N
MW409.55 g/mol
LogP2.26
Rot. Bonds9

About N-(3-aminopropyl)-N-(2-methylpropyl)-3-(morpholin-4-ylmethyl)-1-benzofuran-5-sulfonamide

N-(3-aminopropyl)-N-(2-methylpropyl)-3-(morpholin-4-ylmethyl)-1-benzofuran-5-sulfonamide (PubChem CID 70911200) has the molecular formula C20H31N3O4S and a molecular weight of 409.55 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-(2-methylpropyl)-3-(morpholin-4-ylmethyl)-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-(2-methylpropyl)-3-(morpholin-4-ylmethyl)-1-benzofuran-5-sulfonamide
PubChem CID70911200
Molecular FormulaC20H31N3O4S
Molecular Weight409.55 g/mol
Exact Mass409.20
IUPAC NameN-(3-aminopropyl)-N-(2-methylpropyl)-3-(morpholin-4-ylmethyl)-1-benzofuran-5-sulfonamide
SMILESCC(C)CN(CCCN)S(=O)(=O)c1ccc2occ(CN3CCOCC3)c2c1
InChIInChI=1S/C20H31N3O4S/c1-16(2)13-23(7-3-6-21)28(24,25)18-4-5-20-19(12-18)17(15-27-20)14-22-8-10-26-11-9-22/h4-5,12,15-16H,3,6-11,13-14,21H2,1-2H3
InChIKeyRBAFWTIOSVLMAN-UHFFFAOYSA-N
XLogP2.26
TPSA89.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-(2-methylpropyl)-3-(morpholin-4-ylmethyl)-1-benzofuran-5-sulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-(2-methylpropyl)-3-(morpholin-4-ylmethyl)-1-benzofuran-5-sulfonamide (CID 70911200) is N-(3-aminopropyl)-N-(2-methylpropyl)-3-(morpholin-4-ylmethyl)-1-benzofuran-5-sulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-(2-methylpropyl)-3-(morpholin-4-ylmethyl)-1-benzofuran-5-sulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-(2-methylpropyl)-3-(morpholin-4-ylmethyl)-1-benzofuran-5-sulfonamide is CC(C)CN(CCCN)S(=O)(=O)c1ccc2occ(CN3CCOCC3)c2c1.
What is the InChIKey of N-(3-aminopropyl)-N-(2-methylpropyl)-3-(morpholin-4-ylmethyl)-1-benzofuran-5-sulfonamide?
The InChIKey is RBAFWTIOSVLMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4S/c1-16(2)13-23(7-3-6-21)28(24,25)18-4-5-20-19(12-18)17(15-27-20)14-22-8-10-26-11-9-22/h4-5,12,15-16H,3,6-11,13-14,21H2,1-2H3.
What are the key properties of N-(3-aminopropyl)-N-(2-methylpropyl)-3-(morpholin-4-ylmethyl)-1-benzofuran-5-sulfonamide?
N-(3-aminopropyl)-N-(2-methylpropyl)-3-(morpholin-4-ylmethyl)-1-benzofuran-5-sulfonamide has a molecular weight of 409.55 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-(2-methylpropyl)-3-(morpholin-4-ylmethyl)-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 70911200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).