4-butan-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide

C21H28N2O3S — CID 112773326

IUPAC4-butan-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C21H28N2O3S/c1-3-17(2)19-6-10-21(11-7-19)27(24,25)22-20-8-4-18(5-9-20)16-23-12-14-26-15-13-23/h4-11,17,22H,3,12-16H2,1-2H3
InChIKeyZMKDGCRDOKCABV-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.83
Rot. Bonds7

About 4-butan-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide

4-butan-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide (PubChem CID 112773326) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 4-butan-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butan-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide
PubChem CID112773326
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name4-butan-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide
SMILESCCC(C)c1ccc(S(=O)(=O)Nc2ccc(CN3CCOCC3)cc2)cc1
InChIInChI=1S/C21H28N2O3S/c1-3-17(2)19-6-10-21(11-7-19)27(24,25)22-20-8-4-18(5-9-20)16-23-12-14-26-15-13-23/h4-11,17,22H,3,12-16H2,1-2H3
InChIKeyZMKDGCRDOKCABV-UHFFFAOYSA-N
XLogP3.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-butan-2-yl-N-[4-[(4-butan-2-ylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 25042708
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide
CID 108781141
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide
CID 19684570
4-butan-2-yl-N-[4-(methylsulfamoyl)phenyl]benzenesulfonamide
CID 17388091
4-[(2S)-butan-2-yl]-N-(4-sulfamoylphenyl)benzenesulfonamide
CID 2524649
4-(morpholin-4-ylmethyl)-N-propan-2-ylaniline
CID 28716282
N-[4-[(2S)-butan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7940763
1-bromo-N-[4-(morpholin-4-ylmethyl)phenyl]methanesulfonamide
CID 83085852
4-butan-2-yl-N-(4-phenyldiazenylphenyl)benzenesulfonamide
CID 22774845
4-butan-2-yl-N-[4-[(3S)-1-propylpyrrolidin-3-yl]phenyl]benzenesulfonamide
CID 16752628
N-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-4-butan-2-ylbenzenesulfonamide
CID 22205303
N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-dioxo-1H-quinazoline-6-sulfonamide
CID 91819596

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-butan-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide (CID 112773326) is 4-butan-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-butan-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-butan-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide is CCC(C)c1ccc(S(=O)(=O)Nc2ccc(CN3CCOCC3)cc2)cc1.
What is the InChIKey of 4-butan-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide?
The InChIKey is ZMKDGCRDOKCABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-3-17(2)19-6-10-21(11-7-19)27(24,25)22-20-8-4-18(5-9-20)16-23-12-14-26-15-13-23/h4-11,17,22H,3,12-16H2,1-2H3.
What are the key properties of 4-butan-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide?
4-butan-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide has a molecular weight of 388.53 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 112773326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).