4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

C25H33N3O4S — CID 43042178

IUPAC4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(CN2CCCN(C(=O)c3ccc(S(=O)(=O)NCC4CCCO4)cc3)CC2)cc1
InChIInChI=1S/C25H33N3O4S/c1-20-5-7-21(8-6-20)19-27-13-3-14-28(16-15-27)25(29)22-9-11-24(12-10-22)33(30,31)26-18-23-4-2-17-32-23/h5-12,23,26H,2-4,13-19H2,1H3
InChIKeyDGTBUYYQCUVYHV-UHFFFAOYSA-N
MW471.62 g/mol
LogP2.80
Rot. Bonds7

About 4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide

4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 43042178) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is 4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID43042178
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCc1ccc(CN2CCCN(C(=O)c3ccc(S(=O)(=O)NCC4CCCO4)cc3)CC2)cc1
InChIInChI=1S/C25H33N3O4S/c1-20-5-7-21(8-6-20)19-27-13-3-14-28(16-15-27)25(29)22-9-11-24(12-10-22)33(30,31)26-18-23-4-2-17-32-23/h5-12,23,26H,2-4,13-19H2,1H3
InChIKeyDGTBUYYQCUVYHV-UHFFFAOYSA-N
XLogP2.80
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 166196809
4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55347391
1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid
CID 45341313
N-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 43042174
4-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119517490
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 2948676
4-[(3R)-3-methylsulfonylpyrrolidine-1-carbonyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 100740605
2-(4-methylphenyl)-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]acetamide
CID 1025737
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-4-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 55959805
4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 796841
4-acetyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 3401907
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 43042178) is 4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is Cc1ccc(CN2CCCN(C(=O)c3ccc(S(=O)(=O)NCC4CCCO4)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is DGTBUYYQCUVYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c1-20-5-7-21(8-6-20)19-27-13-3-14-28(16-15-27)25(29)22-9-11-24(12-10-22)33(30,31)26-18-23-4-2-17-32-23/h5-12,23,26H,2-4,13-19H2,1H3.
What are the key properties of 4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide?
4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 471.62 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 43042178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).