N,N-diethyl-4-(propylamino)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)benzenesulfonamide

C21H32N4O3S — CID 86901841

IUPACN,N-diethyl-4-(propylamino)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)benzenesulfonamide
SMILESCCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NCc1noc2c1CCCC2
InChIInChI=1S/C21H32N4O3S/c1-4-13-22-18-12-11-16(29(26,27)25(5-2)6-3)14-19(18)23-15-20-17-9-7-8-10-21(17)28-24-20/h11-12,14,22-23H,4-10,13,15H2,1-3H3
InChIKeyJLBXTWQHQOSKLT-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.02
Rot. Bonds10

About N,N-diethyl-4-(propylamino)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)benzenesulfonamide

N,N-diethyl-4-(propylamino)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)benzenesulfonamide (PubChem CID 86901841) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is N,N-diethyl-4-(propylamino)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-4-(propylamino)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)benzenesulfonamide
PubChem CID86901841
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC NameN,N-diethyl-4-(propylamino)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)benzenesulfonamide
SMILESCCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NCc1noc2c1CCCC2
InChIInChI=1S/C21H32N4O3S/c1-4-13-22-18-12-11-16(29(26,27)25(5-2)6-3)14-19(18)23-15-20-17-9-7-8-10-21(17)28-24-20/h11-12,14,22-23H,4-10,13,15H2,1-3H3
InChIKeyJLBXTWQHQOSKLT-UHFFFAOYSA-N
XLogP4.02
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N,N-diethyl-4-(propylamino)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)benzenesulfonamide with MolForge

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Related Compounds

N,N-diethyl-3-nitro-4-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethoxy)benzenesulfonamide
CID 86900974
N,N-diethyl-3-[(2-nitrophenyl)methylamino]-4-(propylamino)benzenesulfonamide
CID 78825367
N-[5-(diethylsulfamoyl)-2-(propylamino)phenyl]-2,5-difluorobenzenesulfonamide
CID 24580769
N-[5-(diethylsulfamoyl)-2-(propylamino)phenyl]-6-methylpyridine-3-carboxamide
CID 25332105
N-[5-(diethylsulfamoyl)-2-(propylamino)phenyl]-5-methylthiophene-2-sulfonamide
CID 24580768
N-[5-(diethylsulfamoyl)-2-(propylamino)phenyl]-3,4-dihydronaphthalene-2-sulfonamide
CID 24580765
N-[5-(diethylsulfamoyl)-2-(propylamino)phenyl]-2-(methylamino)acetamide;hydrochloride
CID 119685367
N-[5-(diethylsulfamoyl)-2-methylphenyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 5181058
N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazol-3-amine
CID 165444093
N,N-diethyl-3-(methanesulfonamido)-4-methylbenzenesulfonamide
CID 167869389
N,N-diethyl-3-(propylamino)pyridine-2-sulfonamide
CID 103303638
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(propylamino)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)benzenesulfonamide?
The IUPAC name of N,N-diethyl-4-(propylamino)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)benzenesulfonamide (CID 86901841) is N,N-diethyl-4-(propylamino)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-4-(propylamino)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-4-(propylamino)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)benzenesulfonamide is CCCNc1ccc(S(=O)(=O)N(CC)CC)cc1NCc1noc2c1CCCC2.
What is the InChIKey of N,N-diethyl-4-(propylamino)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)benzenesulfonamide?
The InChIKey is JLBXTWQHQOSKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-4-13-22-18-12-11-16(29(26,27)25(5-2)6-3)14-19(18)23-15-20-17-9-7-8-10-21(17)28-24-20/h11-12,14,22-23H,4-10,13,15H2,1-3H3.
What are the key properties of N,N-diethyl-4-(propylamino)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)benzenesulfonamide?
N,N-diethyl-4-(propylamino)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)benzenesulfonamide has a molecular weight of 420.58 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(propylamino)-3-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 86901841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).