N-[3-(diethylsulfamoyl)butyl]-N-methyl-4-(propan-2-ylsulfonylamino)butane-2-sulfonamide

C16H37N3O6S3 — CID 129091851

IUPACN-[3-(diethylsulfamoyl)butyl]-N-methyl-4-(propan-2-ylsulfonylamino)butane-2-sulfonamide
SMILESCCN(CC)S(=O)(=O)C(C)CCN(C)S(=O)(=O)C(C)CCNS(=O)(=O)C(C)C
InChIInChI=1S/C16H37N3O6S3/c1-8-19(9-2)28(24,25)16(6)11-13-18(7)27(22,23)15(5)10-12-17-26(20,21)14(3)4/h14-17H,8-13H2,1-7H3
InChIKeyZWSDOHQENKHCGB-UHFFFAOYSA-N
MW463.69 g/mol
LogP0.80
Rot. Bonds14

About N-[3-(diethylsulfamoyl)butyl]-N-methyl-4-(propan-2-ylsulfonylamino)butane-2-sulfonamide

N-[3-(diethylsulfamoyl)butyl]-N-methyl-4-(propan-2-ylsulfonylamino)butane-2-sulfonamide (PubChem CID 129091851) has the molecular formula C16H37N3O6S3 and a molecular weight of 463.69 g/mol. Its IUPAC name is N-[3-(diethylsulfamoyl)butyl]-N-methyl-4-(propan-2-ylsulfonylamino)butane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-(diethylsulfamoyl)butyl]-N-methyl-4-(propan-2-ylsulfonylamino)butane-2-sulfonamide
PubChem CID129091851
Molecular FormulaC16H37N3O6S3
Molecular Weight463.69 g/mol
Exact Mass463.18
IUPAC NameN-[3-(diethylsulfamoyl)butyl]-N-methyl-4-(propan-2-ylsulfonylamino)butane-2-sulfonamide
SMILESCCN(CC)S(=O)(=O)C(C)CCN(C)S(=O)(=O)C(C)CCNS(=O)(=O)C(C)C
InChIInChI=1S/C16H37N3O6S3/c1-8-19(9-2)28(24,25)16(6)11-13-18(7)27(22,23)15(5)10-12-17-26(20,21)14(3)4/h14-17H,8-13H2,1-7H3
InChIKeyZWSDOHQENKHCGB-UHFFFAOYSA-N
XLogP0.80
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.69
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylsulfamoyl)butyl]-N-methyl-4-(propan-2-ylsulfonylamino)butane-2-sulfonamide?
The IUPAC name of N-[3-(diethylsulfamoyl)butyl]-N-methyl-4-(propan-2-ylsulfonylamino)butane-2-sulfonamide (CID 129091851) is N-[3-(diethylsulfamoyl)butyl]-N-methyl-4-(propan-2-ylsulfonylamino)butane-2-sulfonamide.
What is the SMILES notation for N-[3-(diethylsulfamoyl)butyl]-N-methyl-4-(propan-2-ylsulfonylamino)butane-2-sulfonamide?
The canonical SMILES for N-[3-(diethylsulfamoyl)butyl]-N-methyl-4-(propan-2-ylsulfonylamino)butane-2-sulfonamide is CCN(CC)S(=O)(=O)C(C)CCN(C)S(=O)(=O)C(C)CCNS(=O)(=O)C(C)C.
What is the InChIKey of N-[3-(diethylsulfamoyl)butyl]-N-methyl-4-(propan-2-ylsulfonylamino)butane-2-sulfonamide?
The InChIKey is ZWSDOHQENKHCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H37N3O6S3/c1-8-19(9-2)28(24,25)16(6)11-13-18(7)27(22,23)15(5)10-12-17-26(20,21)14(3)4/h14-17H,8-13H2,1-7H3.
What are the key properties of N-[3-(diethylsulfamoyl)butyl]-N-methyl-4-(propan-2-ylsulfonylamino)butane-2-sulfonamide?
N-[3-(diethylsulfamoyl)butyl]-N-methyl-4-(propan-2-ylsulfonylamino)butane-2-sulfonamide has a molecular weight of 463.69 g/mol, XLogP of 0.80, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylsulfamoyl)butyl]-N-methyl-4-(propan-2-ylsulfonylamino)butane-2-sulfonamide is sourced from PubChem (CID 129091851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).